# 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 5.5721513450145785*${_u_distance}
variable latticeconst_converted equal 5.5721513450145785*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.57215134501458
Lattice spacing in x,y,z = 5.57215 5.57215 5.57215
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173009.006140434    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173009.006140434*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173009.006140434 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 = 16.0067
  ghost atom cutoff = 16.0067
  binsize = 8.00335, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.0067
      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    -7156.606    -7156.606    -7328.815    -7328.815       333.15       333.15    173009.01    173009.01    1063.1748    1063.1748 
    1000   -6966.4234   -6966.4234   -7141.4473   -7141.4473    338.59552    338.59552    177440.17    177440.17   -303.21935   -303.21935 
Loop time of 72.4302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.120 hours/ns, 13.806 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.229     | 71.229     | 71.229     |   0.0 | 98.34
Neigh   | 0.76537    | 0.76537    | 0.76537    |   0.0 |  1.06
Comm    | 0.10982    | 0.10982    | 0.10982    |   0.0 |  0.15
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30429    | 0.30429    | 0.30429    |   0.0 |  0.42
Other   |            | 0.02162    |            |       |  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:  1.51445e+06 ave 1.51445e+06 max 1.51445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514454
Ave neighs/atom = 378.613
Neighbor list builds = 9
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   -6966.4234   -6966.4234   -7141.4473   -7141.4473    338.59552    338.59552    177440.17    177440.17   -303.21935   -303.21935 
    2000   -6988.8753   -6988.8753   -7153.8434   -7153.8434    319.14202    319.14202    176741.25    176741.25    61.170306    61.170306 
Loop time of 70.4623 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.226 ns/day, 19.573 hours/ns, 14.192 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.218     | 69.218     | 69.218     |   0.0 | 98.23
Neigh   | 0.71019    | 0.71019    | 0.71019    |   0.0 |  1.01
Comm    | 0.15792    | 0.15792    | 0.15792    |   0.0 |  0.22
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35458    | 0.35458    | 0.35458    |   0.0 |  0.50
Other   |            | 0.02159    |            |       |  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:  1.51674e+06 ave 1.51674e+06 max 1.51674e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516736
Ave neighs/atom = 379.184
Neighbor list builds = 9
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   -6988.8753   -6988.8753   -7153.8434   -7153.8434    319.14202    319.14202    176741.25    176741.25    61.170306    61.170306 
    3000    -6968.809    -6968.809   -7145.3418   -7145.3418    341.51451    341.51451    176991.16    176991.16    52.379031    52.379031 
Loop time of 67.3901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.719 hours/ns, 14.839 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.197     | 66.197     | 66.197     |   0.0 | 98.23
Neigh   | 0.65066    | 0.65066    | 0.65066    |   0.0 |  0.97
Comm    | 0.16939    | 0.16939    | 0.16939    |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.35143    | 0.35143    | 0.35143    |   0.0 |  0.52
Other   |            | 0.02168    |            |       |  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:  1.51572e+06 ave 1.51572e+06 max 1.51572e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515724
Ave neighs/atom = 378.931
Neighbor list builds = 9
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    -6968.809    -6968.809   -7145.3418   -7145.3418    341.51451    341.51451    176991.16    176991.16    52.379031    52.379031 
    4000   -6982.2129   -6982.2129   -7152.2839   -7152.2839    329.01386    329.01386    176963.99    176963.99   -80.927063   -80.927063 
Loop time of 69.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.260 hours/ns, 14.423 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.174     | 68.174     | 68.174     |   0.0 | 98.32
Neigh   | 0.69781    | 0.69781    | 0.69781    |   0.0 |  1.01
Comm    | 0.16792    | 0.16792    | 0.16792    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27438    | 0.27438    | 0.27438    |   0.0 |  0.40
Other   |            | 0.02134    |            |       |  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:  1.51593e+06 ave 1.51593e+06 max 1.51593e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515934
Ave neighs/atom = 378.983
Neighbor list builds = 9
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   -6982.2129   -6982.2129   -7152.2839   -7152.2839    329.01386    329.01386    176963.99    176963.99   -80.927063   -80.927063 
    5000   -6977.9333   -6977.9333   -7151.1268   -7151.1268    335.05464    335.05464     176757.9     176757.9    149.43141    149.43141 
Loop time of 70.2891 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.525 hours/ns, 14.227 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.101     | 69.101     | 69.101     |   0.0 | 98.31
Neigh   | 0.60738    | 0.60738    | 0.60738    |   0.0 |  0.86
Comm    | 0.1691     | 0.1691     | 0.1691     |   0.0 |  0.24
Output  | 0.011166   | 0.011166   | 0.011166   |   0.0 |  0.02
Modify  | 0.34684    | 0.34684    | 0.34684    |   0.0 |  0.49
Other   |            | 0.05358    |            |       |  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:  1.51627e+06 ave 1.51627e+06 max 1.51627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516268
Ave neighs/atom = 379.067
Neighbor list builds = 8
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 = 337.752756559723, Press = 31.5262383852112
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   -6977.9333   -6977.9333   -7151.1268   -7151.1268    335.05464    335.05464     176757.9     176757.9    149.43141    149.43141 
    6000   -6974.3867   -6974.3867   -7148.6136   -7148.6136    337.05366    337.05366    177185.72    177185.72   -200.46557   -200.46557 
Loop time of 73.3979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.177 ns/day, 20.388 hours/ns, 13.624 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.119     | 72.119     | 72.119     |   0.0 | 98.26
Neigh   | 0.73201    | 0.73201    | 0.73201    |   0.0 |  1.00
Comm    | 0.10879    | 0.10879    | 0.10879    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37595    | 0.37595    | 0.37595    |   0.0 |  0.51
Other   |            | 0.06179    |            |       |  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:  1.51491e+06 ave 1.51491e+06 max 1.51491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514906
Ave neighs/atom = 378.726
Neighbor list builds = 9
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 = 333.737266374903, Press = 11.6938223701761
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   -6974.3867   -6974.3867   -7148.6136   -7148.6136    337.05366    337.05366    177185.72    177185.72   -200.46557   -200.46557 
    7000   -6979.3566   -6979.3566   -7153.2893   -7153.2893    336.48474    336.48474    176919.71    176919.71   -32.140068   -32.140068 
Loop time of 74.6607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.739 hours/ns, 13.394 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.326     | 73.326     | 73.326     |   0.0 | 98.21
Neigh   | 0.77621    | 0.77621    | 0.77621    |   0.0 |  1.04
Comm    | 0.14206    | 0.14206    | 0.14206    |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33529    | 0.33529    | 0.33529    |   0.0 |  0.45
Other   |            | 0.08152    |            |       |  0.11

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:  1.51378e+06 ave 1.51378e+06 max 1.51378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1513776
Ave neighs/atom = 378.444
Neighbor list builds = 9
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 = 333.02691141723, Press = -7.27636192090485
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   -6979.3566   -6979.3566   -7153.2893   -7153.2893    336.48474    336.48474    176919.71    176919.71   -32.140068   -32.140068 
    8000   -6971.8316   -6971.8316   -7147.0494   -7147.0494    338.97081    338.97081    176770.49    176770.49    199.86888    199.86888 
Loop time of 82.8984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.042 ns/day, 23.027 hours/ns, 12.063 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.406     | 81.406     | 81.406     |   0.0 | 98.20
Neigh   | 0.75968    | 0.75968    | 0.75968    |   0.0 |  0.92
Comm    | 0.26896    | 0.26896    | 0.26896    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40232    | 0.40232    | 0.40232    |   0.0 |  0.49
Other   |            | 0.06156    |            |       |  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:  1.51644e+06 ave 1.51644e+06 max 1.51644e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516436
Ave neighs/atom = 379.109
Neighbor list builds = 9
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 = 333.684553668243, Press = 5.00930137542848
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   -6971.8316   -6971.8316   -7147.0494   -7147.0494    338.97081    338.97081    176770.49    176770.49    199.86888    199.86888 
    9000   -6981.4668   -6981.4668   -7149.0502   -7149.0502    324.20138    324.20138    177124.52    177124.52   -193.57232   -193.57232 
Loop time of 86.2054 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.946 hours/ns, 11.600 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    | 84.723     | 84.723     | 84.723     |   0.0 | 98.28
Neigh   | 0.88918    | 0.88918    | 0.88918    |   0.0 |  1.03
Comm    | 0.22957    | 0.22957    | 0.22957    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30125    | 0.30125    | 0.30125    |   0.0 |  0.35
Other   |            | 0.06185    |            |       |  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:  1.51556e+06 ave 1.51556e+06 max 1.51556e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515564
Ave neighs/atom = 378.891
Neighbor list builds = 9
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 = 333.446752665054, Press = 0.219089818929455
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   -6981.4668   -6981.4668   -7149.0502   -7149.0502    324.20138    324.20138    177124.52    177124.52   -193.57232   -193.57232 
   10000   -6972.0397   -6972.0397   -7147.7107   -7147.7107    339.84739    339.84739    176903.07    176903.07    76.378977    76.378977 
Loop time of 81.4534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.626 hours/ns, 12.277 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    | 80.115     | 80.115     | 80.115     |   0.0 | 98.36
Neigh   | 0.70604    | 0.70604    | 0.70604    |   0.0 |  0.87
Comm    | 0.14942    | 0.14942    | 0.14942    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38154    | 0.38154    | 0.38154    |   0.0 |  0.47
Other   |            | 0.1018     |            |       |  0.13

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:  1.51602e+06 ave 1.51602e+06 max 1.51602e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516020
Ave neighs/atom = 379.005
Neighbor list builds = 9
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 = 333.580037133999, Press = 0.227731267504535
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   -6972.0397   -6972.0397   -7147.7107   -7147.7107    339.84739    339.84739    176903.07    176903.07    76.378977    76.378977 
   11000   -6979.9064   -6979.9064   -7150.0232   -7150.0232    329.10234    329.10234    176967.36    176967.36   -48.995942   -48.995942 
Loop time of 79.448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.069 hours/ns, 12.587 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.084     | 78.084     | 78.084     |   0.0 | 98.28
Neigh   | 0.71752    | 0.71752    | 0.71752    |   0.0 |  0.90
Comm    | 0.16494    | 0.16494    | 0.16494    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42044    | 0.42044    | 0.42044    |   0.0 |  0.53
Other   |            | 0.06148    |            |       |  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:  1.51622e+06 ave 1.51622e+06 max 1.51622e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516216
Ave neighs/atom = 379.054
Neighbor list builds = 9
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 = 333.73224225062, Press = 1.08370685020375
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   -6979.9064   -6979.9064   -7150.0232   -7150.0232    329.10234    329.10234    176967.36    176967.36   -48.995942   -48.995942 
   12000   -6972.1872   -6972.1872   -7148.0896   -7148.0896    340.29523    340.29523    176987.54    176987.54   -5.9847343   -5.9847343 
Loop time of 80.3259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.313 hours/ns, 12.449 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.687     | 78.687     | 78.687     |   0.0 | 97.96
Neigh   | 0.89549    | 0.89549    | 0.89549    |   0.0 |  1.11
Comm    | 0.16967    | 0.16967    | 0.16967    |   0.0 |  0.21
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.49166    | 0.49166    | 0.49166    |   0.0 |  0.61
Other   |            | 0.0818     |            |       |  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:  1.51614e+06 ave 1.51614e+06 max 1.51614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516140
Ave neighs/atom = 379.035
Neighbor list builds = 10
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 = 333.872662205477, Press = 0.0783038134406907
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   -6972.1872   -6972.1872   -7148.0896   -7148.0896    340.29523    340.29523    176987.54    176987.54   -5.9847343   -5.9847343 
   13000   -6982.8787   -6982.8787    -7151.607    -7151.607    326.41646    326.41646    176812.01    176812.01    61.309081    61.309081 
Loop time of 74.5812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.717 hours/ns, 13.408 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    | 73.193     | 73.193     | 73.193     |   0.0 | 98.14
Neigh   | 0.77588    | 0.77588    | 0.77588    |   0.0 |  1.04
Comm    | 0.22925    | 0.22925    | 0.22925    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32105    | 0.32105    | 0.32105    |   0.0 |  0.43
Other   |            | 0.06162    |            |       |  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:  1.51679e+06 ave 1.51679e+06 max 1.51679e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516786
Ave neighs/atom = 379.197
Neighbor list builds = 9
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 = 333.729916224123, Press = 0.869673617691332
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   -6982.8787   -6982.8787    -7151.607    -7151.607    326.41646    326.41646    176812.01    176812.01    61.309081    61.309081 
   14000   -6979.2147   -6979.2147   -7148.5049   -7148.5049    327.50333    327.50333    177047.77    177047.77   -106.33136   -106.33136 
Loop time of 69.6292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.241 ns/day, 19.341 hours/ns, 14.362 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.444     | 68.444     | 68.444     |   0.0 | 98.30
Neigh   | 0.64554    | 0.64554    | 0.64554    |   0.0 |  0.93
Comm    | 0.1592     | 0.1592     | 0.1592     |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35861    | 0.35861    | 0.35861    |   0.0 |  0.52
Other   |            | 0.02172    |            |       |  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:  1.51637e+06 ave 1.51637e+06 max 1.51637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516370
Ave neighs/atom = 379.092
Neighbor list builds = 8
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 = 333.645985650516, Press = 0.681727553045714
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   -6979.2147   -6979.2147   -7148.5049   -7148.5049    327.50333    327.50333    177047.77    177047.77   -106.33136   -106.33136 
   15000   -6974.2514   -6974.2514   -7145.8792   -7145.8792     332.0257     332.0257    176859.87    176859.87    107.44548    107.44548 
Loop time of 64.8065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.002 hours/ns, 15.431 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.781     | 63.781     | 63.781     |   0.0 | 98.42
Neigh   | 0.57376    | 0.57376    | 0.57376    |   0.0 |  0.89
Comm    | 0.10897    | 0.10897    | 0.10897    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28129    | 0.28129    | 0.28129    |   0.0 |  0.43
Other   |            | 0.0616     |            |       |  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:  1.51612e+06 ave 1.51612e+06 max 1.51612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516122
Ave neighs/atom = 379.031
Neighbor list builds = 9
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 = 333.657770383232, Press = -0.996042022217215
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   -6974.2514   -6974.2514   -7145.8792   -7145.8792     332.0257     332.0257    176859.87    176859.87    107.44548    107.44548 
   16000   -6975.7529   -6975.7529   -7148.9437   -7148.9437    335.04926    335.04926    176825.95    176825.95    113.19608    113.19608 
Loop time of 59.6078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.449 ns/day, 16.558 hours/ns, 16.776 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.682     | 58.682     | 58.682     |   0.0 | 98.45
Neigh   | 0.47741    | 0.47741    | 0.47741    |   0.0 |  0.80
Comm    | 0.13465    | 0.13465    | 0.13465    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27136    | 0.27136    | 0.27136    |   0.0 |  0.46
Other   |            | 0.04265    |            |       |  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:  1.51772e+06 ave 1.51772e+06 max 1.51772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517718
Ave neighs/atom = 379.43
Neighbor list builds = 8
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 = 333.573131849607, Press = 1.81046115566479
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   -6975.7529   -6975.7529   -7148.9437   -7148.9437    335.04926    335.04926    176825.95    176825.95    113.19608    113.19608 
   17000    -6978.921    -6978.921   -7149.9433   -7149.9433    330.85418    330.85418    177213.07    177213.07    -261.6984    -261.6984 
Loop time of 59.9117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.442 ns/day, 16.642 hours/ns, 16.691 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.896     | 58.896     | 58.896     |   0.0 | 98.31
Neigh   | 0.54929    | 0.54929    | 0.54929    |   0.0 |  0.92
Comm    | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.21
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.32147    | 0.32147    | 0.32147    |   0.0 |  0.54
Other   |            | 0.02159    |            |       |  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:  1.51439e+06 ave 1.51439e+06 max 1.51439e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514386
Ave neighs/atom = 378.596
Neighbor list builds = 9
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 = 333.572348543385, Press = -0.473704251974288
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    -6978.921    -6978.921   -7149.9433   -7149.9433    330.85418    330.85418    177213.07    177213.07    -261.6984    -261.6984 
   18000    -6976.242    -6976.242   -7148.2688   -7148.2688    332.79744    332.79744    176509.62    176509.62    392.61495    392.61495 
Loop time of 73.1797 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.328 hours/ns, 13.665 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.86      | 71.86      | 71.86      |   0.0 | 98.20
Neigh   | 0.70259    | 0.70259    | 0.70259    |   0.0 |  0.96
Comm    | 0.20963    | 0.20963    | 0.20963    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36531    | 0.36531    | 0.36531    |   0.0 |  0.50
Other   |            | 0.04174    |            |       |  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:  1.51808e+06 ave 1.51808e+06 max 1.51808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518080
Ave neighs/atom = 379.52
Neighbor list builds = 9
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 = 333.59155373326, Press = -0.021030396162731
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    -6976.242    -6976.242   -7148.2688   -7148.2688    332.79744    332.79744    176509.62    176509.62    392.61495    392.61495 
   19000   -6979.4236   -6979.4236   -7149.7605   -7149.7605    329.52832    329.52832    177217.81    177217.81   -257.75325   -257.75325 
Loop time of 68.9841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.162 hours/ns, 14.496 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.729     | 67.729     | 67.729     |   0.0 | 98.18
Neigh   | 0.80305    | 0.80305    | 0.80305    |   0.0 |  1.16
Comm    | 0.11628    | 0.11628    | 0.11628    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31359    | 0.31359    | 0.31359    |   0.0 |  0.45
Other   |            | 0.02169    |            |       |  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:  1.51555e+06 ave 1.51555e+06 max 1.51555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515548
Ave neighs/atom = 378.887
Neighbor list builds = 10
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 = 333.527685000942, Press = 1.47293156240213
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   -6979.4236   -6979.4236   -7149.7605   -7149.7605    329.52832    329.52832    177217.81    177217.81   -257.75325   -257.75325 
   20000   -6972.1187   -6972.1187   -7149.2111   -7149.2111     342.5972     342.5972    177048.06    177048.06   -67.398117   -67.398117 
Loop time of 69.4812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.244 ns/day, 19.300 hours/ns, 14.392 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.445     | 68.445     | 68.445     |   0.0 | 98.51
Neigh   | 0.56639    | 0.56639    | 0.56639    |   0.0 |  0.82
Comm    | 0.094256   | 0.094256   | 0.094256   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3132     | 0.3132     | 0.3132     |   0.0 |  0.45
Other   |            | 0.06181    |            |       |  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:  1.51515e+06 ave 1.51515e+06 max 1.51515e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515148
Ave neighs/atom = 378.787
Neighbor list builds = 8
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 = 333.531670631855, Press = -0.447975984430989
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   -6972.1187   -6972.1187   -7149.2111   -7149.2111     342.5972     342.5972    177048.06    177048.06   -67.398117   -67.398117 
   21000    -6979.547    -6979.547   -7151.2484   -7151.2484    332.16798    332.16798    176813.02    176813.02    81.337232    81.337232 
Loop time of 75.5078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.974 hours/ns, 13.244 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.181     | 74.181     | 74.181     |   0.0 | 98.24
Neigh   | 0.64211    | 0.64211    | 0.64211    |   0.0 |  0.85
Comm    | 0.20965    | 0.20965    | 0.20965    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43275    | 0.43275    | 0.43275    |   0.0 |  0.57
Other   |            | 0.04199    |            |       |  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:  1.51618e+06 ave 1.51618e+06 max 1.51618e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516182
Ave neighs/atom = 379.046
Neighbor list builds = 8
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 = 333.5897566625, Press = 0.526391924286473
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    -6979.547    -6979.547   -7151.2484   -7151.2484    332.16798    332.16798    176813.02    176813.02    81.337232    81.337232 
   22000   -6973.3221   -6973.3221   -7148.6017   -7148.6017    339.09032    339.09032    177156.27    177156.27   -154.88381   -154.88381 
Loop time of 72.4405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.122 hours/ns, 13.804 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.202     | 71.202     | 71.202     |   0.0 | 98.29
Neigh   | 0.67222    | 0.67222    | 0.67222    |   0.0 |  0.93
Comm    | 0.22083    | 0.22083    | 0.22083    |   0.0 |  0.30
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3233     | 0.3233     | 0.3233     |   0.0 |  0.45
Other   |            | 0.02225    |            |       |  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:  1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515670
Ave neighs/atom = 378.918
Neighbor list builds = 9
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 = 333.601738302709, Press = 0.201794533624525
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   -6973.3221   -6973.3221   -7148.6017   -7148.6017    339.09032    339.09032    177156.27    177156.27   -154.88381   -154.88381 
   23000   -6979.2711   -6979.2711   -7150.2351   -7150.2351    330.74147    330.74147    176759.33    176759.33    151.22013    151.22013 
Loop time of 68.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.922 hours/ns, 14.680 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.923     | 66.923     | 66.923     |   0.0 | 98.24
Neigh   | 0.63047    | 0.63047    | 0.63047    |   0.0 |  0.93
Comm    | 0.13027    | 0.13027    | 0.13027    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37347    | 0.37347    | 0.37347    |   0.0 |  0.55
Other   |            | 0.06203    |            |       |  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:  1.51576e+06 ave 1.51576e+06 max 1.51576e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515758
Ave neighs/atom = 378.94
Neighbor list builds = 9
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 = 333.498302840801, Press = -0.303480972744243
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   -6979.2711   -6979.2711   -7150.2351   -7150.2351    330.74147    330.74147    176759.33    176759.33    151.22013    151.22013 
   24000   -6974.2118   -6974.2118   -7147.8808   -7147.8808    335.97438    335.97438    176963.01    176963.01    8.0359823    8.0359823 
Loop time of 63.4899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.326     | 62.326     | 62.326     |   0.0 | 98.17
Neigh   | 0.58889    | 0.58889    | 0.58889    |   0.0 |  0.93
Comm    | 0.11078    | 0.11078    | 0.11078    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38253    | 0.38253    | 0.38253    |   0.0 |  0.60
Other   |            | 0.08204    |            |       |  0.13

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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519752
Ave neighs/atom = 379.938
Neighbor list builds = 9
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 = 333.399329433791, Press = 1.61613097969925
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   -6974.2118   -6974.2118   -7147.8808   -7147.8808    335.97438    335.97438    176963.01    176963.01    8.0359823    8.0359823 
   25000   -6980.1183   -6980.1183   -7150.6374   -7150.6374    329.88082    329.88082    177134.47    177134.47   -203.04511   -203.04511 
Loop time of 59.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.444 hours/ns, 16.892 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.233     | 58.233     | 58.233     |   0.0 | 98.37
Neigh   | 0.52342    | 0.52342    | 0.52342    |   0.0 |  0.88
Comm    | 0.10994    | 0.10994    | 0.10994    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27212    | 0.27212    | 0.27212    |   0.0 |  0.46
Other   |            | 0.06187    |            |       |  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:  1.51422e+06 ave 1.51422e+06 max 1.51422e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514216
Ave neighs/atom = 378.554
Neighbor list builds = 9
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 = 333.362604837148, Press = -0.308006695999011
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   -6980.1183   -6980.1183   -7150.6374   -7150.6374    329.88082    329.88082    177134.47    177134.47   -203.04511   -203.04511 
   26000   -6976.5762   -6976.5762   -7150.4614   -7150.4614    336.39262    336.39262    176697.36    176697.36    205.93842    205.93842 
Loop time of 52.3169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.651 ns/day, 14.532 hours/ns, 19.114 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.472     | 51.472     | 51.472     |   0.0 | 98.39
Neigh   | 0.49211    | 0.49211    | 0.49211    |   0.0 |  0.94
Comm    | 0.089244   | 0.089244   | 0.089244   |   0.0 |  0.17
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.24128    | 0.24128    | 0.24128    |   0.0 |  0.46
Other   |            | 0.02181    |            |       |  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:  1.51515e+06 ave 1.51515e+06 max 1.51515e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515152
Ave neighs/atom = 378.788
Neighbor list builds = 8
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 = 333.313953843359, Press = 0.235801790204877
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   -6976.5762   -6976.5762   -7150.4614   -7150.4614    336.39262    336.39262    176697.36    176697.36    205.93842    205.93842 
   27000   -6976.1098   -6976.1098   -7149.4017   -7149.4017    335.24492    335.24492    177139.12    177139.12    -170.9643    -170.9643 
Loop time of 47.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.827 ns/day, 13.137 hours/ns, 21.145 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.323     | 46.323     | 46.323     |   0.0 | 97.95
Neigh   | 0.51451    | 0.51451    | 0.51451    |   0.0 |  1.09
Comm    | 0.13017    | 0.13017    | 0.13017    |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28219    | 0.28219    | 0.28219    |   0.0 |  0.60
Other   |            | 0.04207    |            |       |  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:  1.51614e+06 ave 1.51614e+06 max 1.51614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516142
Ave neighs/atom = 379.036
Neighbor list builds = 9
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 = 333.266139385823, Press = 0.343441129886816
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   -6976.1098   -6976.1098   -7149.4017   -7149.4017    335.24492    335.24492    177139.12    177139.12    -170.9643    -170.9643 
   28000   -6981.3442   -6981.3442   -7151.8972   -7151.8972    329.94636    329.94636    176861.41    176861.41    18.014262    18.014262 
Loop time of 43.0575 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.253     | 42.253     | 42.253     |   0.0 | 98.13
Neigh   | 0.45143    | 0.45143    | 0.45143    |   0.0 |  1.05
Comm    | 0.10958    | 0.10958    | 0.10958    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22162    | 0.22162    | 0.22162    |   0.0 |  0.51
Other   |            | 0.02179    |            |       |  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:  1.51632e+06 ave 1.51632e+06 max 1.51632e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516322
Ave neighs/atom = 379.08
Neighbor list builds = 9
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
176928.326369524

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0