# 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 6.083469396829612*${_u_distance}
variable latticeconst_converted equal 6.083469396829612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.08346939682961
Lattice spacing in x,y,z = 6.08347 6.08347 6.08347
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000460863 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 225140.684924316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 225140.684924316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 225140.684924316 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 17.4319
  ghost atom cutoff = 17.4319
  binsize = 8.71595, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 17.4319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6676.5576   -6676.5576   -6838.4284   -6838.4284       313.15       313.15    225140.68    225140.68    767.95181    767.95181 
    1000   -6495.2006   -6495.2006    -6658.634    -6658.634    316.17293    316.17293    230627.91    230627.91   -108.17485   -108.17485 
Loop time of 85.8227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.840 hours/ns, 11.652 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.582     | 84.582     | 84.582     |   0.0 | 98.55
Neigh   | 0.74279    | 0.74279    | 0.74279    |   0.0 |  0.87
Comm    | 0.12973    | 0.12973    | 0.12973    |   0.0 |  0.15
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.30591    | 0.30591    | 0.30591    |   0.0 |  0.36
Other   |            | 0.06191    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50979e+06 ave 1.50979e+06 max 1.50979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509794
Ave neighs/atom = 377.449
Neighbor list builds = 7
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6495.2006   -6495.2006    -6658.634    -6658.634    316.17293    316.17293    230627.91    230627.91   -108.17485   -108.17485 
    2000   -6502.7527   -6502.7527   -6669.6932   -6669.6932    322.95769    322.95769       230386       230386   -108.66543   -108.66543 
Loop time of 82.5539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.932 hours/ns, 12.113 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.407     | 81.407     | 81.407     |   0.0 | 98.61
Neigh   | 0.48198    | 0.48198    | 0.48198    |   0.0 |  0.58
Comm    | 0.21739    | 0.21739    | 0.21739    |   0.0 |  0.26
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.40548    | 0.40548    | 0.40548    |   0.0 |  0.49
Other   |            | 0.04187    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51065e+06 ave 1.51065e+06 max 1.51065e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510650
Ave neighs/atom = 377.663
Neighbor list builds = 6
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6502.7527   -6502.7527   -6669.6932   -6669.6932    322.95769    322.95769       230386       230386   -108.66543   -108.66543 
    3000   -6510.7917   -6510.7917   -6676.0215   -6676.0215    319.64828    319.64828    229969.54    229969.54    39.096688    39.096688 
Loop time of 84.6096 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.503 hours/ns, 11.819 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.456     | 83.456     | 83.456     |   0.0 | 98.64
Neigh   | 0.37693    | 0.37693    | 0.37693    |   0.0 |  0.45
Comm    | 0.20778    | 0.20778    | 0.20778    |   0.0 |  0.25
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53708    | 0.53708    | 0.53708    |   0.0 |  0.63
Other   |            | 0.03174    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5099e+06 ave 1.5099e+06 max 1.5099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509904
Ave neighs/atom = 377.476
Neighbor list builds = 6
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6510.7917   -6510.7917   -6676.0215   -6676.0215    319.64828    319.64828    229969.54    229969.54    39.096688    39.096688 
    4000   -6518.9056   -6518.9056   -6675.3055   -6675.3055    302.56623    302.56623    229884.68    229884.68    32.984879    32.984879 
Loop time of 83.5239 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.201 hours/ns, 11.973 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    | 82.386     | 82.386     | 82.386     |   0.0 | 98.64
Neigh   | 0.53795    | 0.53795    | 0.53795    |   0.0 |  0.64
Comm    | 0.10735    | 0.10735    | 0.10735    |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.41039    | 0.41039    | 0.41039    |   0.0 |  0.49
Other   |            | 0.0817     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51056e+06 ave 1.51056e+06 max 1.51056e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510560
Ave neighs/atom = 377.64
Neighbor list builds = 6
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6518.9056   -6518.9056   -6675.3055   -6675.3055    302.56623    302.56623    229884.68    229884.68    32.984879    32.984879 
    5000   -6502.8025   -6502.8025   -6667.2627   -6667.2627    318.15949    318.15949    230371.51    230371.51   -68.780336   -68.780336 
Loop time of 84.6799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.522 hours/ns, 11.809 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.565     | 83.565     | 83.565     |   0.0 | 98.68
Neigh   | 0.58001    | 0.58001    | 0.58001    |   0.0 |  0.68
Comm    | 0.10767    | 0.10767    | 0.10767    |   0.0 |  0.13
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.38487    | 0.38487    | 0.38487    |   0.0 |  0.45
Other   |            | 0.04191    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50838e+06 ave 1.50838e+06 max 1.50838e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508384
Ave neighs/atom = 377.096
Neighbor list builds = 6
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 = 321.189978836336, Press = -86.6181297145004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6502.8025   -6502.8025   -6667.2627   -6667.2627    318.15949    318.15949    230371.51    230371.51   -68.780336   -68.780336 
    6000   -6517.3248   -6517.3248    -6674.477    -6674.477    304.02157    304.02157    229627.55    229627.55    174.07167    174.07167 
Loop time of 83.6669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.241 hours/ns, 11.952 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    | 82.449     | 82.449     | 82.449     |   0.0 | 98.54
Neigh   | 0.556      | 0.556      | 0.556      |   0.0 |  0.66
Comm    | 0.17795    | 0.17795    | 0.17795    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43185    | 0.43185    | 0.43185    |   0.0 |  0.52
Other   |            | 0.05189    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51153e+06 ave 1.51153e+06 max 1.51153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511532
Ave neighs/atom = 377.883
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.583213157114, Press = -3.16978468462782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6517.3248   -6517.3248    -6674.477    -6674.477    304.02157    304.02157    229627.55    229627.55    174.07167    174.07167 
    7000   -6502.2432   -6502.2432   -6666.3581   -6666.3581    317.49154    317.49154    230692.42    230692.42   -218.10765   -218.10765 
Loop time of 86.4936 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.999 ns/day, 24.026 hours/ns, 11.562 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    | 85.216     | 85.216     | 85.216     |   0.0 | 98.52
Neigh   | 0.50562    | 0.50562    | 0.50562    |   0.0 |  0.58
Comm    | 0.23849    | 0.23849    | 0.23849    |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43116    | 0.43116    | 0.43116    |   0.0 |  0.50
Other   |            | 0.102      |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51213e+06 ave 1.51213e+06 max 1.51213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512132
Ave neighs/atom = 378.033
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.138511392386, Press = 2.20194858443402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6502.2432   -6502.2432   -6666.3581   -6666.3581    317.49154    317.49154    230692.42    230692.42   -218.10765   -218.10765 
    8000   -6510.3681   -6510.3681   -6672.5159   -6672.5159    313.68579    313.68579    230032.13    230032.13    15.678506    15.678506 
Loop time of 80.7302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.425 hours/ns, 12.387 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.674     | 79.674     | 79.674     |   0.0 | 98.69
Neigh   | 0.4582     | 0.4582     | 0.4582     |   0.0 |  0.57
Comm    | 0.14791    | 0.14791    | 0.14791    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39779    | 0.39779    | 0.39779    |   0.0 |  0.49
Other   |            | 0.05195    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50873e+06 ave 1.50873e+06 max 1.50873e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508728
Ave neighs/atom = 377.182
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.467506616953, Press = -5.54157700551884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6510.3681   -6510.3681   -6672.5159   -6672.5159    313.68579    313.68579    230032.13    230032.13    15.678506    15.678506 
    9000   -6505.2606   -6505.2606   -6669.4484   -6669.4484    317.63235    317.63235    229999.39    229999.39    78.063982    78.063982 
Loop time of 77.4067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 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    | 76.394     | 76.394     | 76.394     |   0.0 | 98.69
Neigh   | 0.40727    | 0.40727    | 0.40727    |   0.0 |  0.53
Comm    | 0.16442    | 0.16442    | 0.16442    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41917    | 0.41917    | 0.41917    |   0.0 |  0.54
Other   |            | 0.02195    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51085e+06 ave 1.51085e+06 max 1.51085e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510854
Ave neighs/atom = 377.714
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.711921486854, Press = 0.0278014210704425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6505.2606   -6505.2606   -6669.4484   -6669.4484    317.63235    317.63235    229999.39    229999.39    78.063982    78.063982 
   10000   -6512.4128   -6512.4128   -6670.6995   -6670.6995     306.2163     306.2163    230227.74    230227.74   -71.305119   -71.305119 
Loop time of 75.7033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.141 ns/day, 21.029 hours/ns, 13.209 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.697     | 74.697     | 74.697     |   0.0 | 98.67
Neigh   | 0.50924    | 0.50924    | 0.50924    |   0.0 |  0.67
Comm    | 0.11695    | 0.11695    | 0.11695    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34035    | 0.34035    | 0.34035    |   0.0 |  0.45
Other   |            | 0.03964    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50865e+06 ave 1.50865e+06 max 1.50865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508650
Ave neighs/atom = 377.163
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.749864744368, Press = -1.5710035956316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6512.4128   -6512.4128   -6670.6995   -6670.6995     306.2163     306.2163    230227.74    230227.74   -71.305119   -71.305119 
   11000   -6500.9861   -6500.9861   -6664.3213   -6664.3213      315.983      315.983    230139.03    230139.03    62.839844    62.839844 
Loop time of 84.0607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.028 ns/day, 23.350 hours/ns, 11.896 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    | 82.956     | 82.956     | 82.956     |   0.0 | 98.69
Neigh   | 0.59031    | 0.59031    | 0.59031    |   0.0 |  0.70
Comm    | 0.14794    | 0.14794    | 0.14794    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34487    | 0.34487    | 0.34487    |   0.0 |  0.41
Other   |            | 0.02164    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50875e+06 ave 1.50875e+06 max 1.50875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508750
Ave neighs/atom = 377.188
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.795381833731, Press = -1.31173277737757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6500.9861   -6500.9861   -6664.3213   -6664.3213      315.983      315.983    230139.03    230139.03    62.839844    62.839844 
   12000   -6504.1235   -6504.1235   -6668.3844   -6668.3844    317.77393    317.77393    230266.33    230266.33   -36.140617   -36.140617 
Loop time of 86.6745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.997 ns/day, 24.076 hours/ns, 11.537 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    | 85.614     | 85.614     | 85.614     |   0.0 | 98.78
Neigh   | 0.5185     | 0.5185     | 0.5185     |   0.0 |  0.60
Comm    | 0.14883    | 0.14883    | 0.14883    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37142    | 0.37142    | 0.37142    |   0.0 |  0.43
Other   |            | 0.02197    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51076e+06 ave 1.51076e+06 max 1.51076e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510758
Ave neighs/atom = 377.69
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.772234220074, Press = -0.0493691551548096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6504.1235   -6504.1235   -6668.3844   -6668.3844    317.77393    317.77393    230266.33    230266.33   -36.140617   -36.140617 
   13000   -6505.3602   -6505.3602   -6664.3572   -6664.3572    307.59042    307.59042    230521.94    230521.94   -143.18949   -143.18949 
Loop time of 84.6863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.524 hours/ns, 11.808 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.644     | 83.644     | 83.644     |   0.0 | 98.77
Neigh   | 0.46951    | 0.46951    | 0.46951    |   0.0 |  0.55
Comm    | 0.14406    | 0.14406    | 0.14406    |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40638    | 0.40638    | 0.40638    |   0.0 |  0.48
Other   |            | 0.02193    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50891e+06 ave 1.50891e+06 max 1.50891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508914
Ave neighs/atom = 377.228
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.928515781687, Press = -1.25992868869559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6505.3602   -6505.3602   -6664.3572   -6664.3572    307.59042    307.59042    230521.94    230521.94   -143.18949   -143.18949 
   14000    -6510.307    -6510.307   -6670.3054   -6670.3054    309.52779    309.52779    229544.56    229544.56    267.43352    267.43352 
Loop time of 84.3373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.024 ns/day, 23.427 hours/ns, 11.857 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.255     | 83.255     | 83.255     |   0.0 | 98.72
Neigh   | 0.50107    | 0.50107    | 0.50107    |   0.0 |  0.59
Comm    | 0.16811    | 0.16811    | 0.16811    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3713     | 0.3713     | 0.3713     |   0.0 |  0.44
Other   |            | 0.04182    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50837e+06 ave 1.50837e+06 max 1.50837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508372
Ave neighs/atom = 377.093
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.842526944345, Press = -0.848404725499322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -6510.307    -6510.307   -6670.3054   -6670.3054    309.52779    309.52779    229544.56    229544.56    267.43352    267.43352 
   15000   -6505.7101   -6505.7101   -6666.2548   -6666.2548    310.58473    310.58473    230412.99    230412.99   -108.33906   -108.33906 
Loop time of 82.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.927 hours/ns, 12.116 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.499     | 81.499     | 81.499     |   0.0 | 98.74
Neigh   | 0.58443    | 0.58443    | 0.58443    |   0.0 |  0.71
Comm    | 0.14944    | 0.14944    | 0.14944    |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26097    | 0.26097    | 0.26097    |   0.0 |  0.32
Other   |            | 0.04164    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51032e+06 ave 1.51032e+06 max 1.51032e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510320
Ave neighs/atom = 377.58
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.988967532976, Press = 0.659064547801475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6505.7101   -6505.7101   -6666.2548   -6666.2548    310.58473    310.58473    230412.99    230412.99   -108.33906   -108.33906 
   16000   -6509.6301   -6509.6301    -6672.897    -6672.897    315.85094    315.85094    230266.65    230266.65   -95.494223   -95.494223 
Loop time of 80.1749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.078 ns/day, 22.271 hours/ns, 12.473 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    | 79.166     | 79.166     | 79.166     |   0.0 | 98.74
Neigh   | 0.44657    | 0.44657    | 0.44657    |   0.0 |  0.56
Comm    | 0.088176   | 0.088176   | 0.088176   |   0.0 |  0.11
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.41193    | 0.41193    | 0.41193    |   0.0 |  0.51
Other   |            | 0.06185    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5095e+06 ave 1.5095e+06 max 1.5095e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509498
Ave neighs/atom = 377.375
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.944379107782, Press = -0.987797468779839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6509.6301   -6509.6301    -6672.897    -6672.897    315.85094    315.85094    230266.65    230266.65   -95.494223   -95.494223 
   17000   -6511.0531   -6511.0531   -6673.6617   -6673.6617    314.57749    314.57749    229818.22    229818.22     108.5086     108.5086 
Loop time of 80.4238 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.074 ns/day, 22.340 hours/ns, 12.434 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.241     | 79.241     | 79.241     |   0.0 | 98.53
Neigh   | 0.51405    | 0.51405    | 0.51405    |   0.0 |  0.64
Comm    | 0.18865    | 0.18865    | 0.18865    |   0.0 |  0.23
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41801    | 0.41801    | 0.41801    |   0.0 |  0.52
Other   |            | 0.06188    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51027e+06 ave 1.51027e+06 max 1.51027e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510274
Ave neighs/atom = 377.568
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.94636517704, Press = -0.627799910921206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6511.0531   -6511.0531   -6673.6617   -6673.6617    314.57749    314.57749    229818.22    229818.22     108.5086     108.5086 
   18000   -6509.4869   -6509.4869    -6671.447    -6671.447    313.32274    313.32274    230152.97    230152.97   -30.152006   -30.152006 
Loop time of 79.2173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 22.005 hours/ns, 12.623 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.159     | 78.159     | 78.159     |   0.0 | 98.66
Neigh   | 0.34049    | 0.34049    | 0.34049    |   0.0 |  0.43
Comm    | 0.14801    | 0.14801    | 0.14801    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53267    | 0.53267    | 0.53267    |   0.0 |  0.67
Other   |            | 0.03719    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51087e+06 ave 1.51087e+06 max 1.51087e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510872
Ave neighs/atom = 377.718
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.853160891518, Press = 0.0408751328379455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6509.4869   -6509.4869    -6671.447    -6671.447    313.32274    313.32274    230152.97    230152.97   -30.152006   -30.152006 
   19000   -6503.5657   -6503.5657   -6669.0815   -6669.0815    320.20159    320.20159     230386.1     230386.1   -95.735557   -95.735557 
Loop time of 81.2305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.564 hours/ns, 12.311 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.119     | 80.119     | 80.119     |   0.0 | 98.63
Neigh   | 0.48918    | 0.48918    | 0.48918    |   0.0 |  0.60
Comm    | 0.18838    | 0.18838    | 0.18838    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38237    | 0.38237    | 0.38237    |   0.0 |  0.47
Other   |            | 0.0519     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50874e+06 ave 1.50874e+06 max 1.50874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508742
Ave neighs/atom = 377.185
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.833647863364, Press = -0.750870487342658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6503.5657   -6503.5657   -6669.0815   -6669.0815    320.20159    320.20159     230386.1     230386.1   -95.735557   -95.735557 
   20000   -6507.4705   -6507.4705   -6670.0417   -6670.0417    314.50504    314.50504    229904.39    229904.39    113.62596    113.62596 
Loop time of 80.5686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.432     | 79.432     | 79.432     |   0.0 | 98.59
Neigh   | 0.48474    | 0.48474    | 0.48474    |   0.0 |  0.60
Comm    | 0.24876    | 0.24876    | 0.24876    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36151    | 0.36151    | 0.36151    |   0.0 |  0.45
Other   |            | 0.04199    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50937e+06 ave 1.50937e+06 max 1.50937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509374
Ave neighs/atom = 377.344
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.823960476786, Press = -0.304149107299791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6507.4705   -6507.4705   -6670.0417   -6670.0417    314.50504    314.50504    229904.39    229904.39    113.62596    113.62596 
   21000   -6511.7479   -6511.7479   -6671.0413   -6671.0413    308.16394    308.16394    230313.01    230313.01   -108.13549   -108.13549 
Loop time of 77.3755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.117 ns/day, 21.493 hours/ns, 12.924 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.2       | 76.2       | 76.2       |   0.0 | 98.48
Neigh   | 0.48526    | 0.48526    | 0.48526    |   0.0 |  0.63
Comm    | 0.20048    | 0.20048    | 0.20048    |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37767    | 0.37767    | 0.37767    |   0.0 |  0.49
Other   |            | 0.1122     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5093e+06 ave 1.5093e+06 max 1.5093e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509298
Ave neighs/atom = 377.325
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.59814093609, Press = -0.0674402508067436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6511.7479   -6511.7479   -6671.0413   -6671.0413    308.16394    308.16394    230313.01    230313.01   -108.13549   -108.13549 
   22000   -6508.5835   -6508.5835    -6670.975    -6670.975    314.15737    314.15737    230071.01    230071.01     17.78666     17.78666 
Loop time of 77.8535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.110 ns/day, 21.626 hours/ns, 12.845 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    | 76.892     | 76.892     | 76.892     |   0.0 | 98.76
Neigh   | 0.51887    | 0.51887    | 0.51887    |   0.0 |  0.67
Comm    | 0.10819    | 0.10819    | 0.10819    |   0.0 |  0.14
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.31303    | 0.31303    | 0.31303    |   0.0 |  0.40
Other   |            | 0.02166    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50833e+06 ave 1.50833e+06 max 1.50833e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508326
Ave neighs/atom = 377.082
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.488856983812, Press = -0.772876536304908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6508.5835   -6508.5835    -6670.975    -6670.975    314.15737    314.15737    230071.01    230071.01     17.78666     17.78666 
   23000   -6508.6072   -6508.6072   -6669.2425   -6669.2425    310.75999    310.75999    229811.56    229811.56    150.34035    150.34035 
Loop time of 77.0073 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.122 ns/day, 21.391 hours/ns, 12.986 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.975     | 75.975     | 75.975     |   0.0 | 98.66
Neigh   | 0.43626    | 0.43626    | 0.43626    |   0.0 |  0.57
Comm    | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42218    | 0.42218    | 0.42218    |   0.0 |  0.55
Other   |            | 0.02206    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51154e+06 ave 1.51154e+06 max 1.51154e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511538
Ave neighs/atom = 377.885
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.36231680436, Press = 0.244173342032054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6508.6072   -6508.6072   -6669.2425   -6669.2425    310.75999    310.75999    229811.56    229811.56    150.34035    150.34035 
   24000    -6508.355    -6508.355    -6670.998    -6670.998    314.64391    314.64391    230583.71    230583.71   -228.40081   -228.40081 
Loop time of 77.921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.109 ns/day, 21.645 hours/ns, 12.834 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.853     | 76.853     | 76.853     |   0.0 | 98.63
Neigh   | 0.48501    | 0.48501    | 0.48501    |   0.0 |  0.62
Comm    | 0.15932    | 0.15932    | 0.15932    |   0.0 |  0.20
Output  | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 |   0.0 |  0.00
Modify  | 0.36164    | 0.36164    | 0.36164    |   0.0 |  0.46
Other   |            | 0.0617     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50791e+06 ave 1.50791e+06 max 1.50791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507906
Ave neighs/atom = 376.976
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.351103329454, Press = -0.458993279567073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -6508.355    -6508.355    -6670.998    -6670.998    314.64391    314.64391    230583.71    230583.71   -228.40081   -228.40081 
   25000   -6507.8084   -6507.8084   -6672.0726   -6672.0726    317.78012    317.78012    229723.57    229723.57    188.12702    188.12702 
Loop time of 89.8769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.961 ns/day, 24.966 hours/ns, 11.126 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.738     | 88.738     | 88.738     |   0.0 | 98.73
Neigh   | 0.53889    | 0.53889    | 0.53889    |   0.0 |  0.60
Comm    | 0.15449    | 0.15449    | 0.15449    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36279    | 0.36279    | 0.36279    |   0.0 |  0.40
Other   |            | 0.08238    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50831e+06 ave 1.50831e+06 max 1.50831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508312
Ave neighs/atom = 377.078
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.363240270308, Press = -0.493133586613873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6507.8084   -6507.8084   -6672.0726   -6672.0726    317.78012    317.78012    229723.57    229723.57    188.12702    188.12702 
   26000   -6509.6727   -6509.6727   -6672.1329   -6672.1329    314.29037    314.29037    230148.51    230148.51   -30.441798   -30.441798 
Loop time of 81.1102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.065 ns/day, 22.531 hours/ns, 12.329 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.154     | 80.154     | 80.154     |   0.0 | 98.82
Neigh   | 0.41856    | 0.41856    | 0.41856    |   0.0 |  0.52
Comm    | 0.16915    | 0.16915    | 0.16915    |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34658    | 0.34658    | 0.34658    |   0.0 |  0.43
Other   |            | 0.0221     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51181e+06 ave 1.51181e+06 max 1.51181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511812
Ave neighs/atom = 377.953
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.333416863924, Press = 0.330377374718322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6509.6727   -6509.6727   -6672.1329   -6672.1329    314.29037    314.29037    230148.51    230148.51   -30.441798   -30.441798 
   27000   -6507.5944   -6507.5944   -6669.8713   -6669.8713     313.9357     313.9357    230369.25    230369.25   -117.58278   -117.58278 
Loop time of 86.4167 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.005 hours/ns, 11.572 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.183     | 85.183     | 85.183     |   0.0 | 98.57
Neigh   | 0.50293    | 0.50293    | 0.50293    |   0.0 |  0.58
Comm    | 0.26661    | 0.26661    | 0.26661    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38157    | 0.38157    | 0.38157    |   0.0 |  0.44
Other   |            | 0.08214    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50826e+06 ave 1.50826e+06 max 1.50826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508262
Ave neighs/atom = 377.065
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.346199483684, Press = -0.615839511774726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -6507.5944   -6507.5944   -6669.8713   -6669.8713     313.9357     313.9357    230369.25    230369.25   -117.58278   -117.58278 
   28000   -6507.5998   -6507.5998   -6669.8797   -6669.8797    313.94136    313.94136    229898.73    229898.73    121.66634    121.66634 
Loop time of 83.9618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.323 hours/ns, 11.910 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.732     | 82.732     | 82.732     |   0.0 | 98.54
Neigh   | 0.54836    | 0.54836    | 0.54836    |   0.0 |  0.65
Comm    | 0.20861    | 0.20861    | 0.20861    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33099    | 0.33099    | 0.33099    |   0.0 |  0.39
Other   |            | 0.142      |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50888e+06 ave 1.50888e+06 max 1.50888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508880
Ave neighs/atom = 377.22
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.307222850623, Press = -0.309985838637453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -6507.5998   -6507.5998   -6669.8797   -6669.8797    313.94136    313.94136    229898.73    229898.73    121.66634    121.66634 
   29000   -6506.9275   -6506.9275   -6670.7088   -6670.7088    316.84593    316.84593    230296.25    230296.25   -84.381316   -84.381316 
Loop time of 78.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.914 hours/ns, 12.676 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.899     | 77.899     | 77.899     |   0.0 | 98.74
Neigh   | 0.44126    | 0.44126    | 0.44126    |   0.0 |  0.56
Comm    | 0.17847    | 0.17847    | 0.17847    |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.30049    | 0.30049    | 0.30049    |   0.0 |  0.38
Other   |            | 0.07178    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5096e+06 ave 1.5096e+06 max 1.5096e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509596
Ave neighs/atom = 377.399
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
230114.301585519

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0