# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.147199973464012*${_u_distance}
variable latticeconst_converted equal 3.147199973464012*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14719997346401
Lattice spacing in x,y,z = 3.1472 3.1472 3.1472
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.472 31.472 31.472)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000308037 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31172.5992775416    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31172.5992775416/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31172.5992775416/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31172.5992775416/(1*1*${_u_distance})
variable      V0_metal equal 31172.5992775416/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31172.5992775416*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31172.5992775416 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.2447
  ghost atom cutoff = 6.2447
  binsize = 3.12235, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.2447
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13574.588   -13574.588       -13640       -13640       253.15       253.15    31172.599    31172.599    2241.2997    2241.2997 
    1000    -13513.33    -13513.33   -13577.773   -13577.773    249.40187    249.40187    31128.318    31128.318    4284.0975    4284.0975 
Loop time of 7.91568 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.915 ns/day, 2.199 hours/ns, 126.331 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6264     | 7.6264     | 7.6264     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038233   | 0.038233   | 0.038233   |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22101    | 0.22101    | 0.22101    |   0.0 |  2.79
Other   |            | 0.02997    |            |       |  0.38

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

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13513.33    -13513.33   -13577.773   -13577.773    249.40187    249.40187    31128.318    31128.318    4284.0975    4284.0975 
    2000   -13508.683   -13508.683    -13577.19    -13577.19    265.13029    265.13029    31185.691    31185.691   -1697.3301   -1697.3301 
Loop time of 8.90242 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.705 ns/day, 2.473 hours/ns, 112.329 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6112     | 8.6112     | 8.6112     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039179   | 0.039179   | 0.039179   |   0.0 |  0.44
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.20174    | 0.20174    | 0.20174    |   0.0 |  2.27
Other   |            | 0.05027    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3093 ave 3093 max 3093 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:  118382 ave 118382 max 118382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118382
Ave neighs/atom = 59.191
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13508.683   -13508.683    -13577.19    -13577.19    265.13029    265.13029    31185.691    31185.691   -1697.3301   -1697.3301 
    3000   -13513.623   -13513.623   -13579.129   -13579.129    253.51519    253.51519    31151.528    31151.528    1925.2492    1925.2492 
Loop time of 9.10396 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.490 ns/day, 2.529 hours/ns, 109.842 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6709     | 8.6709     | 8.6709     |   0.0 | 95.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059426   | 0.059426   | 0.059426   |   0.0 |  0.65
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34314    | 0.34314    | 0.34314    |   0.0 |  3.77
Other   |            | 0.0305     |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3031 ave 3031 max 3031 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:  118224 ave 118224 max 118224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118224
Ave neighs/atom = 59.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13513.623   -13513.623   -13579.129   -13579.129    253.51519    253.51519    31151.528    31151.528    1925.2492    1925.2492 
    4000   -13508.833   -13508.833   -13576.417   -13576.417    261.55916    261.55916    31134.399    31134.399    3266.4886    3266.4886 
Loop time of 9.00172 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.598 ns/day, 2.500 hours/ns, 111.090 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6698     | 8.6698     | 8.6698     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079221   | 0.079221   | 0.079221   |   0.0 |  0.88
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.22223    | 0.22223    | 0.22223    |   0.0 |  2.47
Other   |            | 0.03044    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3034 ave 3034 max 3034 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:  118228 ave 118228 max 118228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118228
Ave neighs/atom = 59.114
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13508.833   -13508.833   -13576.417   -13576.417    261.55916    261.55916    31134.399    31134.399    3266.4886    3266.4886 
    5000   -13512.889   -13512.889   -13576.746   -13576.746    247.13574    247.13574    31165.778    31165.778    292.95297    292.95297 
Loop time of 9.02491 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.574 ns/day, 2.507 hours/ns, 110.804 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7123     | 8.7123     | 8.7123     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039343   | 0.039343   | 0.039343   |   0.0 |  0.44
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26282    | 0.26282    | 0.26282    |   0.0 |  2.91
Other   |            | 0.01042    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3058 ave 3058 max 3058 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:  118372 ave 118372 max 118372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118372
Ave neighs/atom = 59.186
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 248.812419630513, Press = 28.1620507674874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13512.889   -13512.889   -13576.746   -13576.746    247.13574    247.13574    31165.778    31165.778    292.95297    292.95297 
    6000   -13509.618   -13509.618    -13573.91    -13573.91    248.81758    248.81758    31181.131    31181.131   -1802.1448   -1802.1448 
Loop time of 8.93168 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.673 ns/day, 2.481 hours/ns, 111.961 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5269     | 8.5269     | 8.5269     |   0.0 | 95.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039217   | 0.039217   | 0.039217   |   0.0 |  0.44
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.27494    | 0.27494    | 0.27494    |   0.0 |  3.08
Other   |            | 0.0906     |            |       |  1.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3052 ave 3052 max 3052 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:  118298 ave 118298 max 118298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118298
Ave neighs/atom = 59.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.439004715303, Press = 38.7292627230431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13509.618   -13509.618    -13573.91    -13573.91    248.81758    248.81758    31181.131    31181.131   -1802.1448   -1802.1448 
    7000    -13512.49    -13512.49   -13577.291   -13577.291    250.78933    250.78933    31161.211    31161.211    860.85498    860.85498 
Loop time of 9.06457 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.532 ns/day, 2.518 hours/ns, 110.320 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5283     | 8.5283     | 8.5283     |   0.0 | 94.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059258   | 0.059258   | 0.059258   |   0.0 |  0.65
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.4665     | 0.4665     | 0.4665     |   0.0 |  5.15
Other   |            | 0.01052    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3030 ave 3030 max 3030 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:  118300 ave 118300 max 118300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118300
Ave neighs/atom = 59.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.552156701991, Press = 13.7232566985645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13512.49    -13512.49   -13577.291   -13577.291    250.78933    250.78933    31161.211    31161.211    860.85498    860.85498 
    8000   -13508.523   -13508.523   -13574.886   -13574.886    256.83263    256.83263    31175.781    31175.781   -1058.7579   -1058.7579 
Loop time of 8.99597 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.604 ns/day, 2.499 hours/ns, 111.161 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5606     | 8.5606     | 8.5606     |   0.0 | 95.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079406   | 0.079406   | 0.079406   |   0.0 |  0.88
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.30549    | 0.30549    | 0.30549    |   0.0 |  3.40
Other   |            | 0.05045    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3055 ave 3055 max 3055 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:  118180 ave 118180 max 118180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118180
Ave neighs/atom = 59.09
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.566554650723, Press = -0.296789070453705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13508.523   -13508.523   -13574.886   -13574.886    256.83263    256.83263    31175.781    31175.781   -1058.7579   -1058.7579 
    9000   -13511.648   -13511.648   -13576.503   -13576.503    250.99529    250.99529    31166.829    31166.829   -130.30326   -130.30326 
Loop time of 8.89951 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.708 ns/day, 2.472 hours/ns, 112.366 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5098     | 8.5098     | 8.5098     |   0.0 | 95.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049241   | 0.049241   | 0.049241   |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.3302     | 0.3302     | 0.3302     |   0.0 |  3.71
Other   |            | 0.01019    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3057 ave 3057 max 3057 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:  118338 ave 118338 max 118338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118338
Ave neighs/atom = 59.169
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.505621925071, Press = 25.6712330753983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13511.648   -13511.648   -13576.503   -13576.503    250.99529    250.99529    31166.829    31166.829   -130.30326   -130.30326 
   10000   -13508.624   -13508.624   -13576.114   -13576.114    261.19366    261.19366     31167.79     31167.79   -293.23635   -293.23635 
Loop time of 9.07812 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.517 ns/day, 2.522 hours/ns, 110.155 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.712      | 8.712      | 8.712      |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039665   | 0.039665   | 0.039665   |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25594    | 0.25594    | 0.25594    |   0.0 |  2.82
Other   |            | 0.0705     |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3073 ave 3073 max 3073 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:  118168 ave 118168 max 118168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118168
Ave neighs/atom = 59.084
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.50215986503, Press = -2.39328031528948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13508.624   -13508.624   -13576.114   -13576.114    261.19366    261.19366     31167.79     31167.79   -293.23635   -293.23635 
   11000   -13510.527   -13510.527   -13577.032   -13577.032    257.38104    257.38104    31170.408    31170.408   -207.02327   -207.02327 
Loop time of 8.94384 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.660 ns/day, 2.484 hours/ns, 111.809 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5928     | 8.5928     | 8.5928     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079182   | 0.079182   | 0.079182   |   0.0 |  0.89
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26156    | 0.26156    | 0.26156    |   0.0 |  2.92
Other   |            | 0.01029    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3067 ave 3067 max 3067 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:  118202 ave 118202 max 118202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118202
Ave neighs/atom = 59.101
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.19323920931, Press = 5.50611647141595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13510.527   -13510.527   -13577.032   -13577.032    257.38104    257.38104    31170.408    31170.408   -207.02327   -207.02327 
   12000   -13514.129   -13514.129   -13578.612   -13578.612    249.55573    249.55573    31141.274    31141.274    2835.4466    2835.4466 
Loop time of 8.77797 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.843 ns/day, 2.438 hours/ns, 113.921 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.443      | 8.443      | 8.443      |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039057   | 0.039057   | 0.039057   |   0.0 |  0.44
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.26564    | 0.26564    | 0.26564    |   0.0 |  3.03
Other   |            | 0.03024    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3039 ave 3039 max 3039 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:  118214 ave 118214 max 118214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118214
Ave neighs/atom = 59.107
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.91023070823, Press = 5.64946177659726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13514.129   -13514.129   -13578.612   -13578.612    249.55573    249.55573    31141.274    31141.274    2835.4466    2835.4466 
   13000   -13510.804   -13510.804   -13576.933   -13576.933    255.92669    255.92669    31178.461    31178.461   -1121.5286   -1121.5286 
Loop time of 8.89007 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.719 ns/day, 2.469 hours/ns, 112.485 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.535      | 8.535      | 8.535      |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019246   | 0.019246   | 0.019246   |   0.0 |  0.22
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28525    | 0.28525    | 0.28525    |   0.0 |  3.21
Other   |            | 0.05054    |            |       |  0.57

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3056 ave 3056 max 3056 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:  118300 ave 118300 max 118300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118300
Ave neighs/atom = 59.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.718182989778, Press = 0.0243071729782934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13510.804   -13510.804   -13576.933   -13576.933    255.92669    255.92669    31178.461    31178.461   -1121.5286   -1121.5286 
   14000   -13514.103   -13514.103   -13577.882   -13577.882    246.83334    246.83334    31185.619    31185.619   -2422.6971   -2422.6971 
Loop time of 8.94371 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.660 ns/day, 2.484 hours/ns, 111.810 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6491     | 8.6491     | 8.6491     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09921    | 0.09921    | 0.09921    |   0.0 |  1.11
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1852     | 0.1852     | 0.1852     |   0.0 |  2.07
Other   |            | 0.01021    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3087 ave 3087 max 3087 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:  118174 ave 118174 max 118174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118174
Ave neighs/atom = 59.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.424988449213, Press = 6.74879198403428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13514.103   -13514.103   -13577.882   -13577.882    246.83334    246.83334    31185.619    31185.619   -2422.6971   -2422.6971 
   15000   -13510.144   -13510.144   -13576.569   -13576.569    257.07043    257.07043    31168.132    31168.132    335.51843    335.51843 
Loop time of 8.59131 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.057 ns/day, 2.386 hours/ns, 116.397 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2564     | 8.2564     | 8.2564     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019167   | 0.019167   | 0.019167   |   0.0 |  0.22
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.28536    | 0.28536    | 0.28536    |   0.0 |  3.32
Other   |            | 0.03032    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3060 ave 3060 max 3060 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:  118134 ave 118134 max 118134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118134
Ave neighs/atom = 59.067
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.319837596374, Press = 1.6654483516724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13510.144   -13510.144   -13576.569   -13576.569    257.07043    257.07043    31168.132    31168.132    335.51843    335.51843 
   16000    -13509.21    -13509.21   -13577.012   -13577.012    262.39934    262.39934    31166.455    31166.455   -64.985073   -64.985073 
Loop time of 8.40528 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.279 ns/day, 2.335 hours/ns, 118.973 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0941     | 8.0941     | 8.0941     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05916    | 0.05916    | 0.05916    |   0.0 |  0.70
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.24185    | 0.24185    | 0.24185    |   0.0 |  2.88
Other   |            | 0.01019    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3056 ave 3056 max 3056 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:  118240 ave 118240 max 118240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118240
Ave neighs/atom = 59.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.336726933299, Press = 2.78429825125285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13509.21    -13509.21   -13577.012   -13577.012    262.39934    262.39934    31166.455    31166.455   -64.985073   -64.985073 
   17000   -13512.175   -13512.175    -13576.76    -13576.76    249.94869    249.94869    31175.608    31175.608   -671.27283   -671.27283 
Loop time of 6.63898 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.014 ns/day, 1.844 hours/ns, 150.625 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    | 6.3842     | 6.3842     | 6.3842     |   0.0 | 96.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039396   | 0.039396   | 0.039396   |   0.0 |  0.59
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18501    | 0.18501    | 0.18501    |   0.0 |  2.79
Other   |            | 0.03038    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3062 ave 3062 max 3062 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:  118284 ave 118284 max 118284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118284
Ave neighs/atom = 59.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.459060780287, Press = 4.81101323214552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13512.175   -13512.175    -13576.76    -13576.76    249.94869    249.94869    31175.608    31175.608   -671.27283   -671.27283 
   18000   -13510.757   -13510.757   -13576.514   -13576.514    254.48646    254.48646    31162.402    31162.402    207.41456    207.41456 
Loop time of 7.90027 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.936 ns/day, 2.195 hours/ns, 126.578 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5867     | 7.5867     | 7.5867     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079046   | 0.079046   | 0.079046   |   0.0 |  1.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22431    | 0.22431    | 0.22431    |   0.0 |  2.84
Other   |            | 0.01023    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3041 ave 3041 max 3041 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:  118250 ave 118250 max 118250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118250
Ave neighs/atom = 59.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.280983112052, Press = 2.17995040961019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13510.757   -13510.757   -13576.514   -13576.514    254.48646    254.48646    31162.402    31162.402    207.41456    207.41456 
   19000   -13513.287   -13513.287   -13578.602   -13578.602    252.77559    252.77559    31195.031    31195.031   -2491.8746   -2491.8746 
Loop time of 7.65753 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.283 ns/day, 2.127 hours/ns, 130.590 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    | 7.4016     | 7.4016     | 7.4016     |   0.0 | 96.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059119   | 0.059119   | 0.059119   |   0.0 |  0.77
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18647    | 0.18647    | 0.18647    |   0.0 |  2.44
Other   |            | 0.01028    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3085 ave 3085 max 3085 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:  118322 ave 118322 max 118322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118322
Ave neighs/atom = 59.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.253678747703, Press = 1.38655022432378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13513.287   -13513.287   -13578.602   -13578.602    252.77559    252.77559    31195.031    31195.031   -2491.8746   -2491.8746 
   20000   -13510.679   -13510.679   -13577.104   -13577.104    257.07208    257.07208    31159.042    31159.042     1400.454     1400.454 
Loop time of 7.64309 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.304 ns/day, 2.123 hours/ns, 130.837 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    | 7.2287     | 7.2287     | 7.2287     |   0.0 | 94.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039166   | 0.039166   | 0.039166   |   0.0 |  0.51
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32485    | 0.32485    | 0.32485    |   0.0 |  4.25
Other   |            | 0.05031    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3027 ave 3027 max 3027 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:  118118 ave 118118 max 118118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118118
Ave neighs/atom = 59.059
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.162217924735, Press = 0.78060787483806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13510.679   -13510.679   -13577.104   -13577.104    257.07208    257.07208    31159.042    31159.042     1400.454     1400.454 
   21000   -13511.783   -13511.783   -13577.909   -13577.909    255.91503    255.91503    31170.174    31170.174   -166.03943   -166.03943 
Loop time of 8.59777 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.049 ns/day, 2.388 hours/ns, 116.309 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2721     | 8.2721     | 8.2721     |   0.0 | 96.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089572   | 0.089572   | 0.089572   |   0.0 |  1.04
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18576    | 0.18576    | 0.18576    |   0.0 |  2.16
Other   |            | 0.05035    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3073 ave 3073 max 3073 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:  118268 ave 118268 max 118268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118268
Ave neighs/atom = 59.134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02320852628, Press = 1.12104043895757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13511.783   -13511.783   -13577.909   -13577.909    255.91503    255.91503    31170.174    31170.174   -166.03943   -166.03943 
   22000   -13512.789   -13512.789   -13577.526   -13577.526    250.53814    250.53814    31157.611    31157.611    509.92432    509.92432 
Loop time of 7.43621 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.619 ns/day, 2.066 hours/ns, 134.477 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    | 7.0897     | 7.0897     | 7.0897     |   0.0 | 95.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057426   | 0.057426   | 0.057426   |   0.0 |  0.77
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23885    | 0.23885    | 0.23885    |   0.0 |  3.21
Other   |            | 0.05018    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3056 ave 3056 max 3056 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:  118242 ave 118242 max 118242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118242
Ave neighs/atom = 59.121
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.052330904873, Press = 5.3449785897918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13512.789   -13512.789   -13577.526   -13577.526    250.53814    250.53814    31157.611    31157.611    509.92432    509.92432 
   23000   -13509.206   -13509.206   -13575.307   -13575.307    255.81947    255.81947    31153.813    31153.813    1081.1366    1081.1366 
Loop time of 8.24338 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.481 ns/day, 2.290 hours/ns, 121.309 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9791     | 7.9791     | 7.9791     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079295   | 0.079295   | 0.079295   |   0.0 |  0.96
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15463    | 0.15463    | 0.15463    |   0.0 |  1.88
Other   |            | 0.03029    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3086 ave 3086 max 3086 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:  118264 ave 118264 max 118264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118264
Ave neighs/atom = 59.132
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.097350837495, Press = 0.484940874303239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13509.206   -13509.206   -13575.307   -13575.307    255.81947    255.81947    31153.813    31153.813    1081.1366    1081.1366 
   24000   -13514.283   -13514.283   -13577.486   -13577.486    244.60297    244.60297    31157.338    31157.338    1001.7943    1001.7943 
Loop time of 7.43566 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.620 ns/day, 2.065 hours/ns, 134.487 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    | 7.2022     | 7.2022     | 7.2022     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059094   | 0.059094   | 0.059094   |   0.0 |  0.79
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14402    | 0.14402    | 0.14402    |   0.0 |  1.94
Other   |            | 0.03034    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3044 ave 3044 max 3044 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:  118368 ave 118368 max 118368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118368
Ave neighs/atom = 59.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.053577145979, Press = 0.534704368115241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13514.283   -13514.283   -13577.486   -13577.486    244.60297    244.60297    31157.338    31157.338    1001.7943    1001.7943 
   25000   -13510.627   -13510.627   -13575.907   -13575.907    252.64043    252.64043    31146.392    31146.392    2064.3191    2064.3191 
Loop time of 7.42801 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.632 ns/day, 2.063 hours/ns, 134.626 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1989     | 7.1989     | 7.1989     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049107   | 0.049107   | 0.049107   |   0.0 |  0.66
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15967    | 0.15967    | 0.15967    |   0.0 |  2.15
Other   |            | 0.02035    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3064 ave 3064 max 3064 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:  118336 ave 118336 max 118336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118336
Ave neighs/atom = 59.168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.971795873753, Press = 1.9113874036949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13510.627   -13510.627   -13575.907   -13575.907    252.64043    252.64043    31146.392    31146.392    2064.3191    2064.3191 
   26000   -13513.957   -13513.957   -13577.162   -13577.162     244.6119     244.6119    31205.942    31205.942   -4281.5551   -4281.5551 
Loop time of 7.0424 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.269 ns/day, 1.956 hours/ns, 141.997 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    | 6.7889     | 6.7889     | 6.7889     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01904    | 0.01904    | 0.01904    |   0.0 |  0.27
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20422    | 0.20422    | 0.20422    |   0.0 |  2.90
Other   |            | 0.03019    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3084 ave 3084 max 3084 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:  118404 ave 118404 max 118404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118404
Ave neighs/atom = 59.202
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910245910926, Press = -1.37933776309066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13513.957   -13513.957   -13577.162   -13577.162     244.6119     244.6119    31205.942    31205.942   -4281.5551   -4281.5551 
   27000    -13512.16    -13512.16   -13577.516   -13577.516    252.93491    252.93491    31145.562    31145.562    2171.4549    2171.4549 
Loop time of 7.25399 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.911 ns/day, 2.015 hours/ns, 137.855 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    | 6.9397     | 6.9397     | 6.9397     |   0.0 | 95.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039128   | 0.039128   | 0.039128   |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26465    | 0.26465    | 0.26465    |   0.0 |  3.65
Other   |            | 0.01047    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3073 ave 3073 max 3073 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:  118166 ave 118166 max 118166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118166
Ave neighs/atom = 59.083
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.923873809737, Press = 0.644723339928241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13512.16    -13512.16   -13577.516   -13577.516    252.93491    252.93491    31145.562    31145.562    2171.4549    2171.4549 
   28000   -13508.733   -13508.733   -13575.793   -13575.793    259.52709    259.52709     31161.58     31161.58    232.50323    232.50323 
Loop time of 7.05708 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.243 ns/day, 1.960 hours/ns, 141.702 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7437     | 6.7437     | 6.7437     |   0.0 | 95.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07927    | 0.07927    | 0.07927    |   0.0 |  1.12
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20386    | 0.20386    | 0.20386    |   0.0 |  2.89
Other   |            | 0.03019    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3062 ave 3062 max 3062 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:  118350 ave 118350 max 118350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118350
Ave neighs/atom = 59.175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.982852257428, Press = 1.87138711963445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13508.733   -13508.733   -13575.793   -13575.793    259.52709    259.52709     31161.58     31161.58    232.50323    232.50323 
   29000   -13511.854   -13511.854   -13577.383   -13577.383    253.60357    253.60357    31173.567    31173.567   -511.41197   -511.41197 
Loop time of 7.63837 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.311 ns/day, 2.122 hours/ns, 130.918 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2752     | 7.2752     | 7.2752     |   0.0 | 95.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039033   | 0.039033   | 0.039033   |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29406    | 0.29406    | 0.29406    |   0.0 |  3.85
Other   |            | 0.03008    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3089 ave 3089 max 3089 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:  118262 ave 118262 max 118262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118262
Ave neighs/atom = 59.131
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31167.0930369354

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0