# 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 3.029999911785126*${_u_distance}
variable latticeconst_converted equal 3.029999911785126*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.02999991178513
Lattice spacing in x,y,z = 3.03 3.03 3.03
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.3 30.3 30.3)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000219822 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27818.1245703244    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27818.1245703244/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27818.1245703244/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27818.1245703244/(1*1*${_u_distance})
variable      V0_metal equal 27818.1245703244/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27818.1245703244*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27818.1245703244 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 = 5.939
  ghost atom cutoff = 5.939
  binsize = 2.9695, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.939
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10513.917   -10513.917       -10600       -10600       333.15       333.15    27818.125    27818.125    3305.3101    3305.3101 
    1000    -10435.96    -10435.96   -10523.025   -10523.025    336.95081    336.95081    28274.634    28274.634   -1398.7888   -1398.7888 
Loop time of 5.80566 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.882 ns/day, 1.613 hours/ns, 172.246 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4836     | 5.4836     | 5.4836     |   0.0 | 94.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039186   | 0.039186   | 0.039186   |   0.0 |  0.67
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27285    | 0.27285    | 0.27285    |   0.0 |  4.70
Other   |            | 0.01       |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -10435.96    -10435.96   -10523.025   -10523.025    336.95081    336.95081    28274.634    28274.634   -1398.7888   -1398.7888 
    2000   -10429.045   -10429.045   -10519.393   -10519.393      349.656      349.656    28270.858    28270.858    211.15165    211.15165 
Loop time of 6.60016 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.091 ns/day, 1.833 hours/ns, 151.511 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    | 6.2667     | 6.2667     | 6.2667     |   0.0 | 94.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089137   | 0.089137   | 0.089137   |   0.0 |  1.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23407    | 0.23407    | 0.23407    |   0.0 |  3.55
Other   |            | 0.01023    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2974 ave 2974 max 2974 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:  116854 ave 116854 max 116854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116854
Ave neighs/atom = 58.427
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10429.045   -10429.045   -10519.393   -10519.393      349.656      349.656    28270.858    28270.858    211.15165    211.15165 
    3000   -10435.567   -10435.567   -10520.426   -10520.426    328.41358    328.41358    28273.695    28273.695   -245.73179   -245.73179 
Loop time of 6.43383 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.429 ns/day, 1.787 hours/ns, 155.428 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1113     | 6.1113     | 6.1113     |   0.0 | 94.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03875    | 0.03875    | 0.03875    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22365    | 0.22365    | 0.22365    |   0.0 |  3.48
Other   |            | 0.06012    |            |       |  0.93

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2973 ave 2973 max 2973 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:  116960 ave 116960 max 116960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116960
Ave neighs/atom = 58.48
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10435.567   -10435.567   -10520.426   -10520.426    328.41358    328.41358    28273.695    28273.695   -245.73179   -245.73179 
    4000   -10430.915   -10430.915   -10517.649   -10517.649     335.6715     335.6715    28276.746    28276.746    840.30779    840.30779 
Loop time of 6.31621 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.679 ns/day, 1.755 hours/ns, 158.323 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0128     | 6.0128     | 6.0128     |   0.0 | 95.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039145   | 0.039145   | 0.039145   |   0.0 |  0.62
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.23351    | 0.23351    | 0.23351    |   0.0 |  3.70
Other   |            | 0.03075    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 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:  116910 ave 116910 max 116910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116910
Ave neighs/atom = 58.455
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10430.915   -10430.915   -10517.649   -10517.649     335.6715     335.6715    28276.746    28276.746    840.30779    840.30779 
    5000   -10431.976   -10431.976   -10518.855   -10518.855    336.23183    336.23183    28293.375    28293.375   -884.17294   -884.17294 
Loop time of 6.40118 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.498 ns/day, 1.778 hours/ns, 156.221 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0124     | 6.0124     | 6.0124     |   0.0 | 93.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.129      | 0.129      | 0.129      |   0.0 |  2.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24927    | 0.24927    | 0.24927    |   0.0 |  3.89
Other   |            | 0.0105     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2952 ave 2952 max 2952 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:  117008 ave 117008 max 117008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117008
Ave neighs/atom = 58.504
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 = 335.726698863181, Press = 630.285500506916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10431.976   -10431.976   -10518.855   -10518.855    336.23183    336.23183    28293.375    28293.375   -884.17294   -884.17294 
    6000   -10433.422   -10433.422    -10518.97    -10518.97    331.07763    331.07763    28290.655    28290.655   -634.74506   -634.74506 
Loop time of 6.59463 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.102 ns/day, 1.832 hours/ns, 151.638 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2779     | 6.2779     | 6.2779     |   0.0 | 95.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038788   | 0.038788   | 0.038788   |   0.0 |  0.59
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26759    | 0.26759    | 0.26759    |   0.0 |  4.06
Other   |            | 0.01033    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116924 ave 116924 max 116924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116924
Ave neighs/atom = 58.462
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 = 333.253897376275, Press = 36.6692673960452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10433.422   -10433.422    -10518.97    -10518.97    331.07763    331.07763    28290.655    28290.655   -634.74506   -634.74506 
    7000   -10434.519   -10434.519   -10517.891   -10517.891    322.65831    322.65831     28295.98     28295.98   -559.47271   -559.47271 
Loop time of 6.47036 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.353 ns/day, 1.797 hours/ns, 154.551 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1235     | 6.1235     | 6.1235     |   0.0 | 94.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078809   | 0.078809   | 0.078809   |   0.0 |  1.22
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25763    | 0.25763    | 0.25763    |   0.0 |  3.98
Other   |            | 0.01036    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2984 ave 2984 max 2984 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:  116978 ave 116978 max 116978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116978
Ave neighs/atom = 58.489
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 = 333.312057681542, Press = 9.22975775956626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10434.519   -10434.519   -10517.891   -10517.891    322.65831    322.65831     28295.98     28295.98   -559.47271   -559.47271 
    8000    -10428.63    -10428.63   -10517.219   -10517.219    342.84825    342.84825    28238.611    28238.611    2909.4517    2909.4517 
Loop time of 6.40528 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.489 ns/day, 1.779 hours/ns, 156.121 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0272     | 6.0272     | 6.0272     |   0.0 | 94.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03883    | 0.03883    | 0.03883    |   0.0 |  0.61
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.30896    | 0.30896    | 0.30896    |   0.0 |  4.82
Other   |            | 0.03028    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2960 ave 2960 max 2960 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:  117008 ave 117008 max 117008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117008
Ave neighs/atom = 58.504
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 = 333.912461020613, Press = 13.9850142786307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -10428.63    -10428.63   -10517.219   -10517.219    342.84825    342.84825    28238.611    28238.611    2909.4517    2909.4517 
    9000   -10431.881   -10431.881   -10517.678   -10517.678    332.04351    332.04351    28311.863    28311.863   -2448.2233   -2448.2233 
Loop time of 6.66296 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.967 ns/day, 1.851 hours/ns, 150.083 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2758     | 6.2758     | 6.2758     |   0.0 | 94.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059164   | 0.059164   | 0.059164   |   0.0 |  0.89
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31777    | 0.31777    | 0.31777    |   0.0 |  4.77
Other   |            | 0.0102     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2987 ave 2987 max 2987 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:  117112 ave 117112 max 117112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117112
Ave neighs/atom = 58.556
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 = 333.68922434834, Press = 17.8329632522571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10431.881   -10431.881   -10517.678   -10517.678    332.04351    332.04351    28311.863    28311.863   -2448.2233   -2448.2233 
   10000   -10434.989   -10434.989   -10521.572   -10521.572    335.08629    335.08629    28259.236    28259.236    391.13471    391.13471 
Loop time of 6.48982 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.313 ns/day, 1.803 hours/ns, 154.087 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2719     | 6.2719     | 6.2719     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039015   | 0.039015   | 0.039015   |   0.0 |  0.60
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.16867    | 0.16867    | 0.16867    |   0.0 |  2.60
Other   |            | 0.01023    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2962 ave 2962 max 2962 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:  116914 ave 116914 max 116914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116914
Ave neighs/atom = 58.457
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 = 333.443173658058, Press = -2.71792088346849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10434.989   -10434.989   -10521.572   -10521.572    335.08629    335.08629    28259.236    28259.236    391.13471    391.13471 
   11000   -10429.231   -10429.231   -10517.871   -10517.871    343.04726    343.04726    28209.296    28209.296    4462.5794    4462.5794 
Loop time of 6.4819 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.329 ns/day, 1.801 hours/ns, 154.276 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1358     | 6.1358     | 6.1358     |   0.0 | 94.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0387     | 0.0387     | 0.0387     |   0.0 |  0.60
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29718    | 0.29718    | 0.29718    |   0.0 |  4.58
Other   |            | 0.01018    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  116920 ave 116920 max 116920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116920
Ave neighs/atom = 58.46
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 = 333.548036598101, Press = 16.2975292009634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10429.231   -10429.231   -10517.871   -10517.871    343.04726    343.04726    28209.296    28209.296    4462.5794    4462.5794 
   12000    -10434.18    -10434.18   -10517.608   -10517.608    322.87558    322.87558    28283.297    28283.297   -360.66684   -360.66684 
Loop time of 6.20424 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.926 ns/day, 1.723 hours/ns, 161.180 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7547     | 5.7547     | 5.7547     |   0.0 | 92.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038907   | 0.038907   | 0.038907   |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40018    | 0.40018    | 0.40018    |   0.0 |  6.45
Other   |            | 0.01038    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2984 ave 2984 max 2984 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:  117084 ave 117084 max 117084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117084
Ave neighs/atom = 58.542
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 = 333.438139795268, Press = 4.49899883044084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -10434.18    -10434.18   -10517.608   -10517.608    322.87558    322.87558    28283.297    28283.297   -360.66684   -360.66684 
   13000   -10431.263   -10431.263   -10517.778   -10517.778    334.82324    334.82324    28231.643    28231.643    2956.5426    2956.5426 
Loop time of 6.77457 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.754 ns/day, 1.882 hours/ns, 147.611 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5069     | 6.5069     | 6.5069     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039443   | 0.039443   | 0.039443   |   0.0 |  0.58
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19789    | 0.19789    | 0.19789    |   0.0 |  2.92
Other   |            | 0.03028    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117008 ave 117008 max 117008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117008
Ave neighs/atom = 58.504
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 = 333.64680914417, Press = 7.97452079789616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10431.263   -10431.263   -10517.778   -10517.778    334.82324    334.82324    28231.643    28231.643    2956.5426    2956.5426 
   14000   -10431.332   -10431.332   -10516.067   -10516.067    327.93128    327.93128     28313.35     28313.35   -2076.4153   -2076.4153 
Loop time of 6.5251 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.241 ns/day, 1.813 hours/ns, 153.254 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    | 6.1884     | 6.1884     | 6.1884     |   0.0 | 94.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048915   | 0.048915   | 0.048915   |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27763    | 0.27763    | 0.27763    |   0.0 |  4.25
Other   |            | 0.01008    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2991 ave 2991 max 2991 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:  117068 ave 117068 max 117068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117068
Ave neighs/atom = 58.534
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 = 333.690320575531, Press = 6.92113090072518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10431.332   -10431.332   -10516.067   -10516.067    327.93128    327.93128     28313.35     28313.35   -2076.4153   -2076.4153 
   15000   -10433.355   -10433.355   -10518.184   -10518.184     328.2954     328.2954    28280.149    28280.149    378.59916    378.59916 
Loop time of 6.62292 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.046 ns/day, 1.840 hours/ns, 150.991 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4083     | 6.4083     | 6.4083     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058565   | 0.058565   | 0.058565   |   0.0 |  0.88
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12602    | 0.12602    | 0.12602    |   0.0 |  1.90
Other   |            | 0.03004    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2965 ave 2965 max 2965 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:  116942 ave 116942 max 116942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116942
Ave neighs/atom = 58.471
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 = 333.922183650756, Press = 4.76610415026299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10433.355   -10433.355   -10518.184   -10518.184     328.2954     328.2954    28280.149    28280.149    378.59916    378.59916 
   16000   -10428.225   -10428.225   -10514.076   -10514.076    332.25359    332.25359    28304.454    28304.454   -247.63873   -247.63873 
Loop time of 6.28631 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.744 ns/day, 1.746 hours/ns, 159.076 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9104     | 5.9104     | 5.9104     |   0.0 | 94.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078423   | 0.078423   | 0.078423   |   0.0 |  1.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2873     | 0.2873     | 0.2873     |   0.0 |  4.57
Other   |            | 0.01011    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2960 ave 2960 max 2960 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:  116986 ave 116986 max 116986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116986
Ave neighs/atom = 58.493
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 = 334.030826478124, Press = -2.18598508024099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10428.225   -10428.225   -10514.076   -10514.076    332.25359    332.25359    28304.454    28304.454   -247.63873   -247.63873 
   17000   -10432.724   -10432.724   -10520.774   -10520.774    340.76203    340.76203    28261.255    28261.255    913.27137    913.27137 
Loop time of 6.63045 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.031 ns/day, 1.842 hours/ns, 150.819 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2438     | 6.2438     | 6.2438     |   0.0 | 94.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039073   | 0.039073   | 0.039073   |   0.0 |  0.59
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31716    | 0.31716    | 0.31716    |   0.0 |  4.78
Other   |            | 0.03035    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2965 ave 2965 max 2965 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:  116978 ave 116978 max 116978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116978
Ave neighs/atom = 58.489
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 = 334.105292170849, Press = 2.54618003386598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10432.724   -10432.724   -10520.774   -10520.774    340.76203    340.76203    28261.255    28261.255    913.27137    913.27137 
   18000   -10436.613   -10436.613   -10522.264   -10522.264    331.47665    331.47665    28247.011    28247.011    495.24875    495.24875 
Loop time of 6.66248 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.968 ns/day, 1.851 hours/ns, 150.094 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2266     | 6.2266     | 6.2266     |   0.0 | 93.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01882    | 0.01882    | 0.01882    |   0.0 |  0.28
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38657    | 0.38657    | 0.38657    |   0.0 |  5.80
Other   |            | 0.03043    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2962 ave 2962 max 2962 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:  116928 ave 116928 max 116928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116928
Ave neighs/atom = 58.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.100988980099, Press = 6.61942739454779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10436.613   -10436.613   -10522.264   -10522.264    331.47665    331.47665    28247.011    28247.011    495.24875    495.24875 
   19000   -10431.533   -10431.533   -10518.057   -10518.057     334.8558     334.8558    28296.926    28296.926   -1337.2381   -1337.2381 
Loop time of 6.26255 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.796 ns/day, 1.740 hours/ns, 159.679 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8066     | 5.8066     | 5.8066     |   0.0 | 92.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018468   | 0.018468   | 0.018468   |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.42755    | 0.42755    | 0.42755    |   0.0 |  6.83
Other   |            | 0.009934   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2965 ave 2965 max 2965 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:  116900 ave 116900 max 116900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116900
Ave neighs/atom = 58.45
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 = 333.843586246764, Press = 6.73967764180402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10431.533   -10431.533   -10518.057   -10518.057     334.8558     334.8558    28296.926    28296.926   -1337.2381   -1337.2381 
   20000   -10434.357   -10434.357   -10520.887   -10520.887    334.87844    334.87844    28273.834    28273.834   -99.791902   -99.791902 
Loop time of 6.39731 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.506 ns/day, 1.777 hours/ns, 156.316 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0239     | 6.0239     | 6.0239     |   0.0 | 94.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03877    | 0.03877    | 0.03877    |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.32418    | 0.32418    | 0.32418    |   0.0 |  5.07
Other   |            | 0.01043    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2962 ave 2962 max 2962 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:  116962 ave 116962 max 116962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116962
Ave neighs/atom = 58.481
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 = 333.828829332999, Press = -2.37019778012409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10434.357   -10434.357   -10520.887   -10520.887    334.87844    334.87844    28273.834    28273.834   -99.791902   -99.791902 
   21000   -10431.964   -10431.964   -10516.429   -10516.429    326.88764    326.88764    28306.909    28306.909   -1328.7862   -1328.7862 
Loop time of 6.42566 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.446 ns/day, 1.785 hours/ns, 155.626 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0679     | 6.0679     | 6.0679     |   0.0 | 94.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039644   | 0.039644   | 0.039644   |   0.0 |  0.62
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.28762    | 0.28762    | 0.28762    |   0.0 |  4.48
Other   |            | 0.03051    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2968 ave 2968 max 2968 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:  116944 ave 116944 max 116944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116944
Ave neighs/atom = 58.472
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 = 333.967112652125, Press = 7.06714921534996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10431.964   -10431.964   -10516.429   -10516.429    326.88764    326.88764    28306.909    28306.909   -1328.7862   -1328.7862 
   22000   -10433.117   -10433.117   -10521.546   -10521.546     342.2308     342.2308    28272.915    28272.915   -493.08775   -493.08775 
Loop time of 6.23193 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.864 ns/day, 1.731 hours/ns, 160.464 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0136     | 6.0136     | 6.0136     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048501   | 0.048501   | 0.048501   |   0.0 |  0.78
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15961    | 0.15961    | 0.15961    |   0.0 |  2.56
Other   |            | 0.01014    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2965 ave 2965 max 2965 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:  117008 ave 117008 max 117008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117008
Ave neighs/atom = 58.504
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 = 333.882428250267, Press = -1.11735673161508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10433.117   -10433.117   -10521.546   -10521.546     342.2308     342.2308    28272.915    28272.915   -493.08775   -493.08775 
   23000   -10430.813   -10430.813   -10517.872   -10517.872    336.92778    336.92778    28256.308    28256.308    1739.2527    1739.2527 
Loop time of 6.1413 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.069 ns/day, 1.706 hours/ns, 162.832 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    | 5.6616     | 5.6616     | 5.6616     |   0.0 | 92.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11923    | 0.11923    | 0.11923    |   0.0 |  1.94
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.34998    | 0.34998    | 0.34998    |   0.0 |  5.70
Other   |            | 0.0105     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2972 ave 2972 max 2972 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:  116926 ave 116926 max 116926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116926
Ave neighs/atom = 58.463
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 = 333.845274618612, Press = 0.503521214213179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10430.813   -10430.813   -10517.872   -10517.872    336.92778    336.92778    28256.308    28256.308    1739.2527    1739.2527 
   24000   -10434.414   -10434.414   -10520.592   -10520.592    333.51878    333.51878    28267.748    28267.748   -358.33015   -358.33015 
Loop time of 6.31261 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.687 ns/day, 1.754 hours/ns, 158.413 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0354     | 6.0354     | 6.0354     |   0.0 | 95.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059244   | 0.059244   | 0.059244   |   0.0 |  0.94
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18744    | 0.18744    | 0.18744    |   0.0 |  2.97
Other   |            | 0.03048    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2979 ave 2979 max 2979 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:  116968 ave 116968 max 116968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116968
Ave neighs/atom = 58.484
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 = 333.642052511581, Press = 2.56258028643389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10434.414   -10434.414   -10520.592   -10520.592    333.51878    333.51878    28267.748    28267.748   -358.33015   -358.33015 
   25000   -10433.738   -10433.738   -10519.075   -10519.075    330.26314    330.26314    28269.276    28269.276    404.57375    404.57375 
Loop time of 6.36215 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.580 ns/day, 1.767 hours/ns, 157.179 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0842     | 6.0842     | 6.0842     |   0.0 | 95.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039051   | 0.039051   | 0.039051   |   0.0 |  0.61
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22858    | 0.22858    | 0.22858    |   0.0 |  3.59
Other   |            | 0.01032    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2964 ave 2964 max 2964 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:  116950 ave 116950 max 116950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116950
Ave neighs/atom = 58.475
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 = 333.528399695151, Press = 2.07491387229953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10433.738   -10433.738   -10519.075   -10519.075    330.26314    330.26314    28269.276    28269.276    404.57375    404.57375 
   26000   -10432.973   -10432.973   -10520.225   -10520.225     337.6726     337.6726    28247.282    28247.282    1584.9769    1584.9769 
Loop time of 6.13391 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.086 ns/day, 1.704 hours/ns, 163.028 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8389     | 5.8389     | 5.8389     |   0.0 | 95.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078379   | 0.078379   | 0.078379   |   0.0 |  1.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18655    | 0.18655    | 0.18655    |   0.0 |  3.04
Other   |            | 0.03003    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2980 ave 2980 max 2980 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:  117002 ave 117002 max 117002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117002
Ave neighs/atom = 58.501
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 = 333.363177509012, Press = 0.786253993741249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10432.973   -10432.973   -10520.225   -10520.225     337.6726     337.6726    28247.282    28247.282    1584.9769    1584.9769 
   27000   -10431.973   -10431.973   -10519.196   -10519.196     337.5637     337.5637    28262.271    28262.271    824.47113    824.47113 
Loop time of 5.87574 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.705 ns/day, 1.632 hours/ns, 170.191 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5784     | 5.5784     | 5.5784     |   0.0 | 94.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018826   | 0.018826   | 0.018826   |   0.0 |  0.32
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.26809    | 0.26809    | 0.26809    |   0.0 |  4.56
Other   |            | 0.01033    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  117054 ave 117054 max 117054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117054
Ave neighs/atom = 58.527
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 = 333.310314002453, Press = -0.526436261939828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10431.973   -10431.973   -10519.196   -10519.196     337.5637     337.5637    28262.271    28262.271    824.47113    824.47113 
   28000   -10434.983   -10434.983   -10521.344   -10521.344    334.22439    334.22439    28269.976    28269.976   -234.92231   -234.92231 
Loop time of 6.19439 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.948 ns/day, 1.721 hours/ns, 161.436 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8769     | 5.8769     | 5.8769     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059014   | 0.059014   | 0.059014   |   0.0 |  0.95
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24806    | 0.24806    | 0.24806    |   0.0 |  4.00
Other   |            | 0.01039    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2984 ave 2984 max 2984 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:  116976 ave 116976 max 116976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116976
Ave neighs/atom = 58.488
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 = 333.299487875275, Press = 0.628953213599796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10434.983   -10434.983   -10521.344   -10521.344    334.22439    334.22439    28269.976    28269.976   -234.92231   -234.92231 
   29000   -10432.512   -10432.512   -10517.351   -10517.351    328.33327    328.33327    28239.272    28239.272    1999.7048    1999.7048 
Loop time of 6.27831 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.762 ns/day, 1.744 hours/ns, 159.279 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9588     | 5.9588     | 5.9588     |   0.0 | 94.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078921   | 0.078921   | 0.078921   |   0.0 |  1.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23029    | 0.23029    | 0.23029    |   0.0 |  3.67
Other   |            | 0.01029    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2979 ave 2979 max 2979 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:  116952 ave 116952 max 116952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116952
Ave neighs/atom = 58.476
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 = 333.247047312427, Press = 0.291926026251105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10432.512   -10432.512   -10517.351   -10517.351    328.33327    328.33327    28239.272    28239.272    1999.7048    1999.7048 
   30000   -10433.444   -10433.444   -10519.628   -10519.628    333.53896    333.53896    28263.532    28263.532    556.23415    556.23415 
Loop time of 6.29777 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.719 ns/day, 1.749 hours/ns, 158.786 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0017     | 6.0017     | 6.0017     |   0.0 | 95.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038852   | 0.038852   | 0.038852   |   0.0 |  0.62
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.227      | 0.227      | 0.227      |   0.0 |  3.60
Other   |            | 0.03017    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2974 ave 2974 max 2974 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:  116992 ave 116992 max 116992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116992
Ave neighs/atom = 58.496
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 = 333.225291493705, Press = 3.2085217004238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10433.444   -10433.444   -10519.628   -10519.628    333.53896    333.53896    28263.532    28263.532    556.23415    556.23415 
   31000   -10432.651   -10432.651   -10516.987   -10516.987    326.39085    326.39085    28353.508    28353.508   -4794.6624   -4794.6624 
Loop time of 5.85505 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.756 ns/day, 1.626 hours/ns, 170.793 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    | 5.518      | 5.518      | 5.518      |   0.0 | 94.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078985   | 0.078985   | 0.078985   |   0.0 |  1.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24768    | 0.24768    | 0.24768    |   0.0 |  4.23
Other   |            | 0.0104     |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2977 ave 2977 max 2977 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:  116964 ave 116964 max 116964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116964
Ave neighs/atom = 58.482
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 = 333.248998776142, Press = 3.05581152792754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10432.651   -10432.651   -10516.987   -10516.987    326.39085    326.39085    28353.508    28353.508   -4794.6624   -4794.6624 
   32000   -10430.822   -10430.822   -10515.983   -10515.983    329.58151    329.58151    28283.061    28283.061    115.38778    115.38778 
Loop time of 5.87614 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.704 ns/day, 1.632 hours/ns, 170.180 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5983     | 5.5983     | 5.5983     |   0.0 | 95.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018652   | 0.018652   | 0.018652   |   0.0 |  0.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22897    | 0.22897    | 0.22897    |   0.0 |  3.90
Other   |            | 0.03021    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2972 ave 2972 max 2972 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:  116934 ave 116934 max 116934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116934
Ave neighs/atom = 58.467
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 = 333.254861292313, Press = 1.12113952755162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -10430.822   -10430.822   -10515.983   -10515.983    329.58151    329.58151    28283.061    28283.061    115.38778    115.38778 
   33000   -10434.576   -10434.576   -10519.223   -10519.223    327.58987    327.58987    28244.623    28244.623    1513.1224    1513.1224 
Loop time of 6.20345 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.928 ns/day, 1.723 hours/ns, 161.200 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8268     | 5.8268     | 5.8268     |   0.0 | 93.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058617   | 0.058617   | 0.058617   |   0.0 |  0.94
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26767    | 0.26767    | 0.26767    |   0.0 |  4.31
Other   |            | 0.05035    |            |       |  0.81

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 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:  116998 ave 116998 max 116998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116998
Ave neighs/atom = 58.499
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 = 333.351813026683, Press = 1.91459781188517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10434.576   -10434.576   -10519.223   -10519.223    327.58987    327.58987    28244.623    28244.623    1513.1224    1513.1224 
   34000   -10429.093   -10429.093   -10516.565   -10516.565     338.5273     338.5273    28286.122    28286.122    -386.6624    -386.6624 
Loop time of 5.87895 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.697 ns/day, 1.633 hours/ns, 170.098 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5239     | 5.5239     | 5.5239     |   0.0 | 93.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058664   | 0.058664   | 0.058664   |   0.0 |  1.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28637    | 0.28637    | 0.28637    |   0.0 |  4.87
Other   |            | 0.009944   |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2968 ave 2968 max 2968 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:  117044 ave 117044 max 117044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117044
Ave neighs/atom = 58.522
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 = 333.396489188349, Press = 0.547102615895419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -10429.093   -10429.093   -10516.565   -10516.565     338.5273     338.5273    28286.122    28286.122    -386.6624    -386.6624 
   35000   -10431.708   -10431.708   -10519.488   -10519.488    339.71977    339.71977    28255.622    28255.622    1229.7303    1229.7303 
Loop time of 6.35848 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.588 ns/day, 1.766 hours/ns, 157.270 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7992     | 5.7992     | 5.7992     |   0.0 | 91.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11887    | 0.11887    | 0.11887    |   0.0 |  1.87
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36982    | 0.36982    | 0.36982    |   0.0 |  5.82
Other   |            | 0.07052    |            |       |  1.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2980 ave 2980 max 2980 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:  117004 ave 117004 max 117004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117004
Ave neighs/atom = 58.502
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 = 333.446685494921, Press = 2.43710765406892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -10431.708   -10431.708   -10519.488   -10519.488    339.71977    339.71977    28255.622    28255.622    1229.7303    1229.7303 
   36000   -10436.383   -10436.383   -10520.669   -10520.669    326.19583    326.19583     28308.11     28308.11   -3026.2607   -3026.2607 
Loop time of 5.63475 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.333 ns/day, 1.565 hours/ns, 177.470 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3779     | 5.3779     | 5.3779     |   0.0 | 95.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038274   | 0.038274   | 0.038274   |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20853    | 0.20853    | 0.20853    |   0.0 |  3.70
Other   |            | 0.009997   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2961 ave 2961 max 2961 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:  116998 ave 116998 max 116998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116998
Ave neighs/atom = 58.499
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 = 333.403682685732, Press = 1.48814181333362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -10436.383   -10436.383   -10520.669   -10520.669    326.19583    326.19583     28308.11     28308.11   -3026.2607   -3026.2607 
   37000     -10430.7     -10430.7   -10516.824   -10516.824    333.30944    333.30944    28262.274    28262.274    1118.2641    1118.2641 
Loop time of 5.8807 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.692 ns/day, 1.634 hours/ns, 170.048 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6246     | 5.6246     | 5.6246     |   0.0 | 95.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018434   | 0.018434   | 0.018434   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22757    | 0.22757    | 0.22757    |   0.0 |  3.87
Other   |            | 0.01001    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2965 ave 2965 max 2965 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:  116898 ave 116898 max 116898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116898
Ave neighs/atom = 58.449
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 = 333.342392411795, Press = -0.865801694136138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000     -10430.7     -10430.7   -10516.824   -10516.824    333.30944    333.30944    28262.274    28262.274    1118.2641    1118.2641 
   38000   -10431.872   -10431.872   -10518.621   -10518.621    335.72641    335.72641    28248.685    28248.685    1784.2695    1784.2695 
Loop time of 5.71622 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.115 ns/day, 1.588 hours/ns, 174.941 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3579     | 5.3579     | 5.3579     |   0.0 | 93.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038605   | 0.038605   | 0.038605   |   0.0 |  0.68
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26943    | 0.26943    | 0.26943    |   0.0 |  4.71
Other   |            | 0.05021    |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2975 ave 2975 max 2975 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:  116956 ave 116956 max 116956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116956
Ave neighs/atom = 58.478
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 = 333.352416318199, Press = 3.80334313492494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -10431.872   -10431.872   -10518.621   -10518.621    335.72641    335.72641    28248.685    28248.685    1784.2695    1784.2695 
   39000   -10431.757   -10431.757   -10518.953   -10518.953    337.46047    337.46047    28340.774    28340.774    -4064.819    -4064.819 
Loop time of 5.37057 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.088 ns/day, 1.492 hours/ns, 186.200 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0886     | 5.0886     | 5.0886     |   0.0 | 94.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038276   | 0.038276   | 0.038276   |   0.0 |  0.71
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.23362    | 0.23362    | 0.23362    |   0.0 |  4.35
Other   |            | 0.01003    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2976 ave 2976 max 2976 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:  116978 ave 116978 max 116978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116978
Ave neighs/atom = 58.489
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 = 333.44615847767, Press = 0.884108941374877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -10431.757   -10431.757   -10518.953   -10518.953    337.46047    337.46047    28340.774    28340.774    -4064.819    -4064.819 
   40000   -10433.531   -10433.531   -10518.797   -10518.797    329.98931    329.98931    28276.639    28276.639   -416.68288   -416.68288 
Loop time of 5.25249 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.449 ns/day, 1.459 hours/ns, 190.386 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    | 4.9848     | 4.9848     | 4.9848     |   0.0 | 94.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058802   | 0.058802   | 0.058802   |   0.0 |  1.12
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19856    | 0.19856    | 0.19856    |   0.0 |  3.78
Other   |            | 0.01028    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2963 ave 2963 max 2963 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:  116810 ave 116810 max 116810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116810
Ave neighs/atom = 58.405
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 = 333.430270344113, Press = -1.55581189031195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -10433.531   -10433.531   -10518.797   -10518.797    329.98931    329.98931    28276.639    28276.639   -416.68288   -416.68288 
   41000   -10432.625   -10432.625    -10517.47    -10517.47    328.36232    328.36232    28281.918    28281.918   -253.70757   -253.70757 
Loop time of 5.23568 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.502 ns/day, 1.454 hours/ns, 190.997 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    | 5.0291     | 5.0291     | 5.0291     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018545   | 0.018545   | 0.018545   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1779     | 0.1779     | 0.1779     |   0.0 |  3.40
Other   |            | 0.01009    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2973 ave 2973 max 2973 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:  116992 ave 116992 max 116992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116992
Ave neighs/atom = 58.496
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 = 333.440463991698, Press = 1.64286217927524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -10432.625   -10432.625    -10517.47    -10517.47    328.36232    328.36232    28281.918    28281.918   -253.70757   -253.70757 
   42000   -10431.314   -10431.314   -10518.388   -10518.388    336.98347    336.98347     28255.24     28255.24    1380.2891    1380.2891 
Loop time of 5.34517 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.164 ns/day, 1.485 hours/ns, 187.085 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    | 5.0656     | 5.0656     | 5.0656     |   0.0 | 94.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018513   | 0.018513   | 0.018513   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23091    | 0.23091    | 0.23091    |   0.0 |  4.32
Other   |            | 0.03016    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2976 ave 2976 max 2976 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:  116954 ave 116954 max 116954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116954
Ave neighs/atom = 58.477
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 = 333.366477957279, Press = 1.73321711430153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -10431.314   -10431.314   -10518.388   -10518.388    336.98347    336.98347     28255.24     28255.24    1380.2891    1380.2891 
   43000   -10433.726   -10433.726    -10516.78    -10516.78    321.42941    321.42941    28260.407    28260.407    1228.5261    1228.5261 
Loop time of 4.78358 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.062 ns/day, 1.329 hours/ns, 209.048 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4678     | 4.4678     | 4.4678     |   0.0 | 93.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03832    | 0.03832    | 0.03832    |   0.0 |  0.80
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24745    | 0.24745    | 0.24745    |   0.0 |  5.17
Other   |            | 0.02997    |            |       |  0.63

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2970 ave 2970 max 2970 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:  116908 ave 116908 max 116908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116908
Ave neighs/atom = 58.454
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 = 333.383121342347, Press = 1.24261873910139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -10433.726   -10433.726    -10516.78    -10516.78    321.42941    321.42941    28260.407    28260.407    1228.5261    1228.5261 
   44000   -10433.706   -10433.706   -10518.389   -10518.389     327.7326     327.7326    28293.836    28293.836   -1220.3284   -1220.3284 
Loop time of 5.30717 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.280 ns/day, 1.474 hours/ns, 188.424 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0115     | 5.0115     | 5.0115     |   0.0 | 94.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038366   | 0.038366   | 0.038366   |   0.0 |  0.72
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18717    | 0.18717    | 0.18717    |   0.0 |  3.53
Other   |            | 0.07012    |            |       |  1.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2973 ave 2973 max 2973 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:  116934 ave 116934 max 116934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116934
Ave neighs/atom = 58.467
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 = 333.437093273396, Press = 2.47533056594384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -10433.706   -10433.706   -10518.389   -10518.389     327.7326     327.7326    28293.836    28293.836   -1220.3284   -1220.3284 
   45000   -10436.523   -10436.523    -10520.98    -10520.98    326.85884    326.85884    28257.451    28257.451    107.03774    107.03774 
Loop time of 5.40105 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.997 ns/day, 1.500 hours/ns, 185.149 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    | 5.0938     | 5.0938     | 5.0938     |   0.0 | 94.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06866    | 0.06866    | 0.06866    |   0.0 |  1.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20826    | 0.20826    | 0.20826    |   0.0 |  3.86
Other   |            | 0.03027    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116936 ave 116936 max 116936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116936
Ave neighs/atom = 58.468
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 = 333.39224954539, Press = -1.74702774874819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -10436.523   -10436.523    -10520.98    -10520.98    326.85884    326.85884    28257.451    28257.451    107.03774    107.03774 
   46000       -10431       -10431   -10519.453   -10519.453    342.32064    342.32064    28266.431    28266.431    519.35172    519.35172 
Loop time of 5.05455 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.094 ns/day, 1.404 hours/ns, 197.842 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    | 4.7056     | 4.7056     | 4.7056     |   0.0 | 93.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078197   | 0.078197   | 0.078197   |   0.0 |  1.55
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1905     | 0.1905     | 0.1905     |   0.0 |  3.77
Other   |            | 0.0802     |            |       |  1.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2967 ave 2967 max 2967 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:  116932 ave 116932 max 116932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116932
Ave neighs/atom = 58.466
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 = 333.321053424594, Press = 1.80578939547771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000       -10431       -10431   -10519.453   -10519.453    342.32064    342.32064    28266.431    28266.431    519.35172    519.35172 
   47000   -10436.925   -10436.925   -10522.322   -10522.322    330.49415    330.49415     28302.47     28302.47   -2433.9758   -2433.9758 
Loop time of 4.78232 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.067 ns/day, 1.328 hours/ns, 209.103 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5172     | 4.5172     | 4.5172     |   0.0 | 94.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058155   | 0.058155   | 0.058155   |   0.0 |  1.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19692    | 0.19692    | 0.19692    |   0.0 |  4.12
Other   |            | 0.009977   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2974 ave 2974 max 2974 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:  116988 ave 116988 max 116988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116988
Ave neighs/atom = 58.494
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 = 333.261832715697, Press = 1.34732281236896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -10436.925   -10436.925   -10522.322   -10522.322    330.49415    330.49415     28302.47     28302.47   -2433.9758   -2433.9758 
   48000   -10434.007   -10434.007   -10519.423   -10519.423    330.56626    330.56626    28276.741    28276.741   -305.67761   -305.67761 
Loop time of 4.8509 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.811 ns/day, 1.347 hours/ns, 206.147 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    | 4.5619     | 4.5619     | 4.5619     |   0.0 | 94.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098431   | 0.098431   | 0.098431   |   0.0 |  2.03
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16039    | 0.16039    | 0.16039    |   0.0 |  3.31
Other   |            | 0.03015    |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2960 ave 2960 max 2960 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:  116894 ave 116894 max 116894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116894
Ave neighs/atom = 58.447
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.236850274418, Press = 0.430687472041057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -10434.007   -10434.007   -10519.423   -10519.423    330.56626    330.56626    28276.741    28276.741   -305.67761   -305.67761 
   49000   -10428.268   -10428.268   -10516.048   -10516.048     339.7207     339.7207     28280.26     28280.26    175.54156    175.54156 
Loop time of 4.85997 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.778 ns/day, 1.350 hours/ns, 205.762 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6206     | 4.6206     | 4.6206     |   0.0 | 95.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038384   | 0.038384   | 0.038384   |   0.0 |  0.79
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1908     | 0.1908     | 0.1908     |   0.0 |  3.93
Other   |            | 0.01018    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116952 ave 116952 max 116952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116952
Ave neighs/atom = 58.476
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 = 333.270855907369, Press = -0.299086526458884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -10428.268   -10428.268   -10516.048   -10516.048     339.7207     339.7207     28280.26     28280.26    175.54156    175.54156 
   50000   -10433.867   -10433.867   -10515.747   -10515.747    316.88283    316.88283    28196.839    28196.839    4811.5196    4811.5196 
Loop time of 4.8479 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.822 ns/day, 1.347 hours/ns, 206.275 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6085     | 4.6085     | 4.6085     |   0.0 | 95.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018512   | 0.018512   | 0.018512   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17069    | 0.17069    | 0.17069    |   0.0 |  3.52
Other   |            | 0.0502     |            |       |  1.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2972 ave 2972 max 2972 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:  117058 ave 117058 max 117058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117058
Ave neighs/atom = 58.529
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 = 333.314987864725, Press = 1.9949233218214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -10433.867   -10433.867   -10515.747   -10515.747    316.88283    316.88283    28196.839    28196.839    4811.5196    4811.5196 
   51000     -10433.3     -10433.3   -10521.582   -10521.582     341.6592     341.6592    28271.699    28271.699   -239.59591   -239.59591 
Loop time of 4.6752 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.481 ns/day, 1.299 hours/ns, 213.895 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3622     | 4.3622     | 4.3622     |   0.0 | 93.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052222   | 0.052222   | 0.052222   |   0.0 |  1.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23092    | 0.23092    | 0.23092    |   0.0 |  4.94
Other   |            | 0.02986    |            |       |  0.64

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117122 ave 117122 max 117122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117122
Ave neighs/atom = 58.561
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 = 333.355392729716, Press = 1.52514205578057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000     -10433.3     -10433.3   -10521.582   -10521.582     341.6592     341.6592    28271.699    28271.699   -239.59591   -239.59591 
   52000   -10432.744   -10432.744   -10518.717   -10518.717    332.72274    332.72274    28269.694    28269.694    133.34581    133.34581 
Loop time of 4.91102 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.593 ns/day, 1.364 hours/ns, 203.624 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6919     | 4.6919     | 4.6919     |   0.0 | 95.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038131   | 0.038131   | 0.038131   |   0.0 |  0.78
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17091    | 0.17091    | 0.17091    |   0.0 |  3.48
Other   |            | 0.01007    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2973 ave 2973 max 2973 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:  116952 ave 116952 max 116952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116952
Ave neighs/atom = 58.476
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 = 333.346594484558, Press = 0.385200438447909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -10432.744   -10432.744   -10518.717   -10518.717    332.72274    332.72274    28269.694    28269.694    133.34581    133.34581 
   53000   -10430.081   -10430.081   -10517.766   -10517.766    339.35335    339.35335    28288.146    28288.146   -833.01333   -833.01333 
Loop time of 5.15991 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.744 ns/day, 1.433 hours/ns, 193.802 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8206     | 4.8206     | 4.8206     |   0.0 | 93.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038361   | 0.038361   | 0.038361   |   0.0 |  0.74
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29076    | 0.29076    | 0.29076    |   0.0 |  5.64
Other   |            | 0.01018    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2961 ave 2961 max 2961 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:  116934 ave 116934 max 116934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116934
Ave neighs/atom = 58.467
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 = 333.366144343683, Press = 1.81849723500621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -10430.081   -10430.081   -10517.766   -10517.766    339.35335    339.35335    28288.146    28288.146   -833.01333   -833.01333 
   54000   -10434.687   -10434.687   -10521.052   -10521.052    334.24035    334.24035    28259.712    28259.712   -40.162613   -40.162613 
Loop time of 5.20788 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.590 ns/day, 1.447 hours/ns, 192.017 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    | 4.8478     | 4.8478     | 4.8478     |   0.0 | 93.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058446   | 0.058446   | 0.058446   |   0.0 |  1.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27143    | 0.27143    | 0.27143    |   0.0 |  5.21
Other   |            | 0.03017    |            |       |  0.58

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2965 ave 2965 max 2965 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:  116966 ave 116966 max 116966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116966
Ave neighs/atom = 58.483
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 = 333.381392057761, Press = -1.14139839518102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -10434.687   -10434.687   -10521.052   -10521.052    334.24035    334.24035    28259.712    28259.712   -40.162613   -40.162613 
   55000   -10432.378   -10432.378   -10519.906   -10519.906    338.74137    338.74137    28251.461    28251.461    1017.5145    1017.5145 
Loop time of 4.89317 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.657 ns/day, 1.359 hours/ns, 204.366 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6726     | 4.6726     | 4.6726     |   0.0 | 95.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058713   | 0.058713   | 0.058713   |   0.0 |  1.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15158    | 0.15158    | 0.15158    |   0.0 |  3.10
Other   |            | 0.01024    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2967 ave 2967 max 2967 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:  116892 ave 116892 max 116892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116892
Ave neighs/atom = 58.446
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 = 333.369210673084, Press = 0.848566606191097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -10432.378   -10432.378   -10519.906   -10519.906    338.74137    338.74137    28251.461    28251.461    1017.5145    1017.5145 
   56000   -10436.195   -10436.195   -10520.984   -10520.984    328.14191    328.14191    28287.517    28287.517   -1377.5793   -1377.5793 
Loop time of 4.18183 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.661 ns/day, 1.162 hours/ns, 239.130 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9232     | 3.9232     | 3.9232     |   0.0 | 93.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038349   | 0.038349   | 0.038349   |   0.0 |  0.92
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18999    | 0.18999    | 0.18999    |   0.0 |  4.54
Other   |            | 0.03027    |            |       |  0.72

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116946 ave 116946 max 116946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116946
Ave neighs/atom = 58.473
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 = 333.307736708606, Press = 0.390508157408267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -10436.195   -10436.195   -10520.984   -10520.984    328.14191    328.14191    28287.517    28287.517   -1377.5793   -1377.5793 
   57000    -10431.32    -10431.32   -10515.799   -10515.799    326.94133    326.94133    28305.448    28305.448   -1618.3295   -1618.3295 
Loop time of 5.19194 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.641 ns/day, 1.442 hours/ns, 192.606 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    | 4.7669     | 4.7669     | 4.7669     |   0.0 | 91.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058296   | 0.058296   | 0.058296   |   0.0 |  1.12
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.31646    | 0.31646    | 0.31646    |   0.0 |  6.10
Other   |            | 0.05023    |            |       |  0.97

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2962 ave 2962 max 2962 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:  116866 ave 116866 max 116866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116866
Ave neighs/atom = 58.433
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 = 333.280296662677, Press = 0.321665975169572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000    -10431.32    -10431.32   -10515.799   -10515.799    326.94133    326.94133    28305.448    28305.448   -1618.3295   -1618.3295 
   58000   -10428.591   -10428.591   -10517.602   -10517.602    344.48197    344.48197      28261.6      28261.6    577.05236    577.05236 
Loop time of 4.60053 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.780 ns/day, 1.278 hours/ns, 217.366 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3178     | 4.3178     | 4.3178     |   0.0 | 93.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018209   | 0.018209   | 0.018209   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24464    | 0.24464    | 0.24464    |   0.0 |  5.32
Other   |            | 0.01987    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2963 ave 2963 max 2963 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:  116938 ave 116938 max 116938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116938
Ave neighs/atom = 58.469
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
28273.8349729784

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0